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Information card for entry 2100383
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| Coordinates | 2100383.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | para-nitrophenol |
|---|---|
| Chemical name | 4-nitrophenol |
| Formula | C6 H5 N O3 |
| Calculated formula | C6 H5 N O3 |
| SMILES | Oc1ccc(N(=O)=O)cc1 |
| Title of publication | Polymorphs of <i>p</i>-nitrophenol as studied by variable-temperature X-ray diffraction and calorimetry: comparison with <i>m</i>-nitrophenol |
| Authors of publication | Wójcik, Grażyna; Mossakowska, Izabela |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2006 |
| Journal volume | 62 |
| Journal issue | 1 |
| Pages of publication | 143 - 152 |
| a | 6.136 ± 0.001 Å |
| b | 8.8 ± 0.001 Å |
| c | 11.481 ± 0.003 Å |
| α | 90° |
| β | 103.4 ± 0.02° |
| γ | 90° |
| Cell volume | 603.1 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0377 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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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