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Information card for entry 2100583
Preview
| Coordinates | 2100583.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | N-(2-iodophenyl)-4-nitrobenzamide |
|---|---|
| Formula | C13 H9 I N2 O3 |
| Calculated formula | C13 H9 I N2 O3 |
| SMILES | c1(ccc(cc1)N(=O)=O)C(=O)Nc1c(cccc1)I |
| 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 | 10.0528 ± 0.0003 Å |
| b | 4.8703 ± 0.001 Å |
| c | 13.5719 ± 0.0003 Å |
| α | 90° |
| β | 109.945 ± 0.0017° |
| γ | 90° |
| Cell volume | 624.63 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0209 |
| Residual factor for significantly intense reflections | 0.019 |
| Weighted residual factors for significantly intense reflections | 0.047 |
| Weighted residual factors for all reflections included in the refinement | 0.0479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.211 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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