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Information card for entry 2008144
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| Coordinates | 2008144.cif |
|---|---|
| Structure factors | 2008144.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Heptamethyleneimino-7-nitrobenzo-2-oxa-1,3-diazole |
|---|---|
| Chemical name | 4-Heptamethyleneimino-7-nitrobenzo-2-oxa-1,3-diazole |
| Formula | C13 H16 N4 O3 |
| Calculated formula | C13 H16 N4 O3 |
| SMILES | N(=O)(=O)c1ccc(N2CCCCCCC2)c2nonc12 |
| Title of publication | 4-Heptamethyleneimino-7-nitrobenzo-2-oxa-1,3-diazole |
| Authors of publication | Satyen Saha; Anunay Samanta |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 2 |
| Pages of publication | 252 - 254 |
| a | 6.685 ± 0.002 Å |
| b | 13.2357 ± 0.0011 Å |
| c | 14.8763 ± 0.0019 Å |
| α | 93.677 ± 0.009° |
| β | 98.114 ± 0.016° |
| γ | 90.359 ± 0.014° |
| Cell volume | 1300.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.083 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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