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Information card for entry 2019731
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| Coordinates | 2019731.cif |
|---|---|
| Structure factors | 2019731.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Chloro-3-nitroaniline |
|---|---|
| Formula | C6 H5 Cl N2 O2 |
| Calculated formula | C6 H5 Cl N2 O2 |
| SMILES | Clc1c(cc(cc1)N)N(=O)=O |
| Title of publication | High- and low-temperature phases in isostructural 4-chloro-3-nitroaniline and 4-iodo-3-nitroaniline |
| Authors of publication | Fábry, Jan; Dušek, Michal; Vaněk, Přemysl; Rafalovskyi, Iegor; Hlinka, Jiří; Urban, Jiří |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| a | 12.726 ± 0.0004 Å |
| b | 7.9721 ± 0.0002 Å |
| c | 15.0098 ± 0.0004 Å |
| α | 90° |
| β | 110.352 ± 0.003° |
| γ | 90° |
| Cell volume | 1427.73 ± 0.07 Å3 |
| Cell temperature | 120 ± 0.14 K |
| Ambient diffraction temperature | 120 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0258 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0647 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.94 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181867 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019731.cif 2019731.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019731.cif 2019731.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019731.cif 2019731.hkl |
| 127490 | 2014-11-19 | cif/ hkl/ Adding structures of 2019730, 2019731, 2019732, 2019733 via cif-deposit CGI script. |
2019731.cif 2019731.hkl |
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Users of the data should acknowledge the original authors of the
structural data.