Supporting Information File 2. Crystallographic data of syn-bis-quinoxaline, 16c CH 3 CO 2 C 2 H 5 ;
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1 Supporting Information File 2 Crystallographic data of syn-bis-quinoxaline, 16c CH 3 CO 2 C 2 H 5 ; Preparation, structures and host guest chemistry of fluorinated syn-bisquinoxaline molecular tweezers Markus Etzkorn* 1, Jacob C. Timmerman 1, Matthew D. Brooker 1, Xin Yu 2 and Michael Gerken 2 Address: 1 Department of Chemistry, The University of North Carolina at Charlotte, 9201 University City Blvd., Charlotte, NC 28223, USA and 2 Department of Chemistry and Biochemistry, University of Lethbridge, Lethbridge, AB T1K 3M4, Canada Markus Etzkorn* - metzkorn@uncc.edu *Corresponding author
2 Figure 1: Thermal ellipsoid plot of the syn-bis-quinoxaline molecule of 16c CH 3 CO 2 C 2 H 5 ; thermal ellipsoids are drawn at the 50% probability level. Figure 2: Thermal ellipsoid plot of the disordered ethyl acetate molecule of 16c CH 3 CO 2 C 2 H 5 ; thermal ellipsoids are drawn at the 50% probability level.
3 Table 1: Crystal data and structure refinement for 16c CH 3 CO 2 C 2 H 5 ; (IUPAC notation of 16c: 1',6',17',22'-Tetrachloro-10',11',12',13',26',27',28',29'-octafluoro-dispiro[1.3-dioxolane-2,33'- [9,15,24,31 ]-tetraazanonacyclo[ ,17.0 2, ,18.0 7,16.0 9, , ,30 ]tetratriaconta- 7,9(14),10,12,15,23,25(30),26,28,31-decaene-34',2''-[1,3]dioxolane]). Empirical formula C 38 H 28 Cl 2 F 8 N 4 O 6 Formula weight Temperature, K 153(2) Wavelength, Å Crystal system monoclinic Space group P2 1 /n Unit cell dimensions a = (12) Å α = 90º b = (11) Å β = (10)º c = (14) Å γ = 90º Volume, Å (5) Z 4 Density (calculated), g cm Absorption coefficient, mm F(000) 1888 Crystal size 0.53 x 0.43 x 0.29 mm 3 theta range for data collection 1.69 to 28.84º Limiting indices -20 h 20, -19 k 19, -23 l 24 Reflections collected Independent reflections 9378 (R int = 0.017) Refinement method Full-matrix least-squares on F 2 Data / restraints / parameters 9378 / 4 / 554 Goodness-of-fit on F Final R indices [I>2sigma(I)] R 1 = , wr 2 = R indices (all data) R 1 = , wr 2 = Extinction coefficient 0 Largest diff. peak and hole, eå and -0.37
4 Table 2: Geometric Parameters (Ǻ, º). C1 F (19) C1A F1A 1.343(2) C1 C (2) C1A C2A 1.364(2) C1 C (2) C1A C6A 1.411(2) C2 F (17) C2A F2A (19) C2 C (3) C2A C3A 1.396(3) C3 F (18) C3A F3A (19) C3 C (2) C3A C4A 1.368(2) C4 F (19) C4A F4A 1.341(2) C4 C (2) C4A C5A 1.410(2) C5 N (18) C5A N2A (19) C5 C (2) C5A C6A 1.423(2) C6 N (19) C6A N1A (19) N1 C (18) N1A C7A (18) N2 C (18) N2A C8A (18) C7 C (19) C7A C8A (19) C7 C (18) C7A C11A (19) C8 C (18) C8A C9A (18) C9 C (18) C9A C10A (19) C9 C (19) C9A C14A (18) C9 Cl (13) C9A Cl1A (14) C10 O (16) C10A O2A (16) C10 O (16) C10A O1A (16) C10 C (19) C10A C11A 1.561(2) C11 C (18) C11A C12A (19) C11 Cl (14) C11A Cl2A (14) C12 C (19) C12A C13A (19) C12 C (18) C12A C14A (18) C14 C (18) C14A C15A (19) O1 C (17) O1A C16A (19)
5 O2 C (18) O2A C17A (19) C16 C (2) C16A C17A 1.498(3) C13 C13A 1.527(2) C15 C15A 1.529(2) C1S C2S 1.490(3) C2S O1S 1.195(3) C2SA O1SA 1.187(15) C2S O2S 1.346(3) C2SA O2SA 1.325(16) O2S C3S 1.447(3) C3S C4S 1.489(4) C1S C2S 1.490(3) F1 C1 C (14) F1A C1A C2A (14) F1 C1 C (14) F1A C1A C6A (14) C2 C1 C (15) C2A C1A C6A (16) F2 C2 C (16) F2A C2A C1A (18) F2 C2 C (15) F2A C2A C3A (16) C1 C2 C (14) C1A C2A C3A (15) F3 C3 C (16) F3A C3A C4A (18) F3 C3 C (14) F3A C3A C2A (16) C4 C3 C (14) C4A C3A C2A (15) F4 C4 C (14) F4A C4A C3A (14) F4 C4 C (13) F4A C4A C5A (14) C3 C4 C (15) C3A C4A C5A (16) N2 C5 C (13) N2A C5A C4A (14) N2 C5 C (13) N2A C5A C6A (13) C4 C5 C (13) C4A C5A C6A (14) N1 C6 C (14) N1A C6A C1A (14) N1 C6 C (12) N1A C6A C5A (13) C1 C6 C (14) C1A C6A C5A (14) C7 N1 C (12) C7A N1A C6A (13) C8 N2 C (12) C8A N2A C5A (12)
6 N1 C7 C (13) N1A C7A C8A (13) N1 C7 C (13) N1A C7A C11A (13) C8 C7 C (11) C8A C7A C11A (11) N2 C8 C (12) N2A C8A C7A (13) N2 C8 C (12) N2A C8A C9A (13) C7 C8 C (11) C7A C8A C9A (11) C8 C9 C (10) C8A C9A C10A 99.67(11) C8 C9 C (10) C8A C9A C14A (11) C14 C9 C (10) C10A C9A C14A (10) C8 C9 Cl (9) C8A C9A Cl1A (10) C14 C9 Cl (9) C10A C9A Cl1A (10) C10 C9 Cl (9) C14A C9A Cl1A (9) O2 C10 O (11) O2A C10A O1A (11) O2 C10 C (11) O2A C10A C9A (11) O1 C10 C (11) O1A C10A C9A (11) O2 C10 C (11) O2A C10A C11A (11) O1 C10 C (11) O1A C10A C11A (11) C11 C10 C (10) C9A C10A C11A 93.54(10) C7 C11 C (10) C7A C11A C10A 99.84(11) C7 C11 C (11) C7A C11A C12A (11) C10 C11 C (10) C10A C11A C12A (10) C7 C11 Cl (10) C7A C11A Cl2A (10) C10 C11 Cl (10) C10A C11A Cl2A (10) C12 C11 Cl (9) C12A C11A Cl2A (9) C13 C12 C (11) C13A C12A C11A (11) C13 C12 C (12) C13A C12A C14A (12) C11 C12 C (10) C11A C12A C14A (10) C13A C13 C (12) C13 C13A C12A (12) C15 C14 C (11) C15A C14A C9A (11) C15 C14 C (11) C15A C14A C12A (12)
7 C9 C14 C (10) C9A C14A C12A (10) C14 C15 C15A (11) C14A C15A C (12) C10 O1 C (10) C10A O1A C16A (11) C10 O2 C (10) C10A O2A C17A (11) O1 C16 C (11) O1A C16A C17A (13) O2 C17 C (11) O2A C17A C16A (13) O1S C2S O2S 123.3(2) C2S O2S C3S 116.1(2) O1S C2S C1S 125.7(2) O2S C3S C4S 105.3(2) O2S C2S C1S (18) O1SA C2SA O2SA 121.6(15) X-ray Structure Determination: The bulk crystals were colorless. The crystal used for X-ray data collection had the dimensions mm 3. Collection and Reduction of X-ray Data X-ray diffraction data were collected using a Bruker SMART APEX II diffractometer equipped with an APEX II 4K charge-coupled device (CCD) area detector (by use of the program APEX2) [1] and a sealed-tube X-ray source (graphite-monochromated Mo Kα radiation, λ = Å). A complete sphere of data was collected to better than 0.8 Å resolution. Processing was carried out by using the program SAINT [2], which applied Lorentz and polarization corrections to three-dimensionally integrated diffraction spots. The program SADABS [3] was used for the scaling of diffraction data, the application of a decay correction and an empirical absorption correction based on redundant reflections. Solution and Refinement of the Structure All calculations were performed using the SHELXTL Plus package [4] for structure determination, refinement and molecular graphics. The XPREP program [4] was used to confirm the unit cell dimensions and the crystal lattice. A solution was obtained using direct methods. Successive difference Fourier syntheses revealed all atoms. The final refinement was obtained by introducing
8 a weighting factor and anisotropic thermal parameters for all non-hydrogen atoms. A solvent molecule of ethyl acetate was found in the crystal lattice. Residual electron density around the ethyl acetate indicated positional disorder of the acetate moiety. The disorder was modeled and the site occupancy of the disordered atoms was refined to 88.2 vs. 11.8%. References 1. Bruker APEX2, Version 2.2-0, Madison, WI, SAINT+, Version 7.46A, Madison, WI, Sheldrick, G. M. SADABS, Version 2007/4, Bruker AXS Inc., Madison, WI, Sheldrick, G. M. SHELXL97, University of Göttingen, Göttingen, 1997.
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