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Information card for entry 7222272
Preview
| Coordinates | 7222272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pyr-T_IPFB |
|---|---|
| Formula | C15 H7 F5 I N S |
| Calculated formula | C15 H7 F5 I N S |
| Title of publication | Synergistic Effects of Halogen Bond and π-π Interactions in Thiophene-based Building Blocks |
| Authors of publication | Wilson, Jamey; Williams, Jon; Petkovsek, Chesney; Reves, Peyton; Jurss, Jonah W.; Hammer, Nathan I.; Tschumper, Gregory S.; Watkins, Davita |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 8.7694 ± 0.0005 Å |
| b | 7.5097 ± 0.0004 Å |
| c | 22.9574 ± 0.0013 Å |
| α | 90° |
| β | 91.757 ± 0.003° |
| γ | 90° |
| Cell volume | 1511.16 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.95 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0171 |
| Residual factor for significantly intense reflections | 0.0158 |
| Weighted residual factors for significantly intense reflections | 0.0371 |
| Weighted residual factors for all reflections included in the refinement | 0.0377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 158248 (current) | 2015-09-23 | cif/ Adding structures of 7222272 via cif-deposit CGI script. |
7222272.cif |
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