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Information card for entry 7157155
Preview
| Coordinates | 7157155.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H14 F2 N2 S |
|---|---|
| Calculated formula | C22 H14 F2 N2 S |
| Title of publication | Benzochalcogendiazole-based conjugated molecules: investigating the effects of substituents and heteroatom juggling. |
| Authors of publication | Patel, Heta A.; Bhanvadia, Viraj J.; Mande, Hemant M.; Zade, Sanjio S.; Patel, Arun L. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 43 |
| Pages of publication | 9467 |
| a | 9.5114 ± 0.001 Å |
| b | 15.691 ± 0.0017 Å |
| c | 11.5516 ± 0.0011 Å |
| α | 90° |
| β | 98.966 ± 0.009° |
| γ | 90° |
| Cell volume | 1702.9 ± 0.3 Å3 |
| Cell temperature | 149.98 ± 0.1 K |
| Ambient diffraction temperature | 149.98 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1595 |
| Residual factor for significantly intense reflections | 0.1213 |
| Weighted residual factors for significantly intense reflections | 0.3057 |
| Weighted residual factors for all reflections included in the refinement | 0.3486 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0658 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157155.cif |
| 225311 | 2019-11-08 | cif/ Updating files of 7157149, 7157150, 7157151, 7157152, 7157153, 7157154, 7157155, 7157156 Original log message: Adding full bibliography for 7157149--7157156.cif. |
7157155.cif |
| 219381 | 2019-10-16 | cif/ Adding structures of 7157149, 7157150, 7157151, 7157152, 7157153, 7157154, 7157155, 7157156 via cif-deposit CGI script. |
7157155.cif |
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Users of the data should acknowledge the original authors of the
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