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Information card for entry 2012556
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| Coordinates | 2012556.cif |
|---|---|
| Structure factors | 2012556.hkl |
| Original IUCr paper | HTML |
| Common name | 7NBD |
|---|---|
| Chemical name | 4-(azepan-1-yl)-7-nitro-2,1,3-benzoxadiazole |
| Formula | C12 H14 N4 O3 |
| Calculated formula | C12 H14 N4 O3 |
| SMILES | o1nc2c(n1)c(N1CCCCCC1)ccc2N(=O)=O |
| Title of publication | 4-Amino derivatives of 7-nitro-2,1,3-benzoxadiazole: the effect of the amino moiety on the structure of fluorophores |
| Authors of publication | Saha, Satyen |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 3 |
| Pages of publication | o174 - o177 |
| a | 7.4909 ± 0.0016 Å |
| b | 10.8002 ± 0.0014 Å |
| c | 15.1001 ± 0.0019 Å |
| α | 90° |
| β | 98.958 ± 0.014° |
| γ | 90° |
| Cell volume | 1206.7 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.174 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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