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Information card for entry 8106966
Preview
| Coordinates | 8106966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H12 N4 O2 |
|---|---|
| Calculated formula | C13 H12 N4 O2 |
| SMILES | O=C(NNC(=O)Nc1ccccc1)c1ccncc1 |
| Title of publication | Crystal structure of N-phenyl-2-(pyridin-4-ylcarbonyl)hydrazinecarboxamide with Z′ = 4, C13H12N4O2 |
| Authors of publication | Pansuriya, Pramod B.; Patel, Chintan; Friedrich, Holger B.; Maguire, Glenn E. M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 2 |
| Pages of publication | 649 - 652 |
| a | 16.2353 ± 0.0011 Å |
| b | 16.8474 ± 0.0012 Å |
| c | 36.028 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9854.5 ± 1.1 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1138 |
| Residual factor for significantly intense reflections | 0.0903 |
| Weighted residual factors for significantly intense reflections | 0.1746 |
| Weighted residual factors for all reflections included in the refinement | 0.1773 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.578 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282017 (current) | 2023-03-23 | cif/ Adding structures of 8106966 via cif-deposit CGI script. |
8106966.cif |
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Users of the data should acknowledge the original authors of the
structural data.