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Information card for entry 3500131
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| Coordinates | 3500131.cif |
|---|---|
| Structure factors | 3500131.hkl |
| Common name | Bis(4-nitrophenyl) sulfide |
|---|---|
| Chemical name | 1-nitro-4-(4-nitrophenyl)sulfanylbenzene |
| Formula | C12 H8 N2 O4 S |
| Calculated formula | C12 H8 N2 O4 S |
| Title of publication | Bis(4-nitrophenyl) sulfide |
| Authors of publication | Maris, Thierry; Laliberté, Dominic; Raymond, Nathalie; Wuest, James D. |
| Journal of publication | Personal communication to COD |
| Year of publication | 2022 |
| a | 7.3431 ± 0.0014 Å |
| b | 14.0371 ± 0.0013 Å |
| c | 11.816 ± 0.004 Å |
| α | 90° |
| β | 103.573 ± 0.016° |
| γ | 90° |
| Cell volume | 1183.9 ± 0.5 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278508 (current) | 2022-10-10 | cif/ hkl/ Adding structures of 3500131 via cif-deposit CGI script. |
3500131.cif 3500131.hkl |
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