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Information card for entry 8106973
Preview
| Coordinates | 8106973.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H5 N11 O6 |
|---|---|
| Calculated formula | C6 H5 N11 O6 |
| Title of publication | Crystal structure of (E)-4,4′-(diazene-1,2-diyl)bis(1-nitro-1H-1,2,4-triazol-5(4H)-one)—acetonitrile (1:1), C6H5N11O6 |
| Authors of publication | Zhu, Jiaping; Jin, Shaohua; Yu, Yuehai; Chen, Shusen; Shu, Qinghai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 677 - 678 |
| a | 13.463 ± 0.005 Å |
| b | 6.526 ± 0.002 Å |
| c | 14.068 ± 0.005 Å |
| α | 90° |
| β | 95.961 ± 0.005° |
| γ | 90° |
| Cell volume | 1229.3 ± 0.7 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0509 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282035 (current) | 2023-03-24 | cif/ Adding structures of 8106973 via cif-deposit CGI script. |
8106973.cif |
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Users of the data should acknowledge the original authors of the
structural data.