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Information card for entry 2100587
Preview
| Coordinates | 2100587.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | N-(4-iodophenyl)-4-nitrobenzamide |
|---|---|
| Formula | C13 H9 I N2 O3 |
| Calculated formula | C13 H9 I N2 O3 |
| SMILES | c1(ccc(N(=O)=O)cc1)C(=O)Nc1ccc(I)cc1 |
| Title of publication | Isomeric N-(iodophenyl)nitrobenzamides form different three-dimensional framework structures |
| Authors of publication | Wardell, James L.; Low, John Nicolson; Skakle, Janet M.S.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 2 |
| Pages of publication | 931 - 943 |
| a | 5.1047 ± 0.0003 Å |
| b | 15.3015 ± 0.0009 Å |
| c | 16.4806 ± 0.0009 Å |
| α | 95.356 ± 0.002° |
| β | 95.498 ± 0.002° |
| γ | 91.15 ± 0.002° |
| Cell volume | 1275.23 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0288 |
| Weighted residual factors for significantly intense reflections | 0.0716 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.6712 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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