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Information card for entry 2019730
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| Coordinates | 2019730.cif |
|---|---|
| Structure factors | 2019730.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Chloro-3-nitroaniline |
|---|---|
| Formula | C6 H5 Cl N2 O2 |
| Calculated formula | C6 H5 Cl N2 O2 |
| 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 | 12.88 ± 0.0009 Å |
| b | 4.0398 ± 0.0003 Å |
| c | 15.2317 ± 0.0011 Å |
| α | 90° |
| β | 111.263 ± 0.007° |
| γ | 90° |
| Cell volume | 738.59 ± 0.1 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.92 |
| 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. |
2019730.cif 2019730.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. |
2019730.cif 2019730.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. |
2019730.cif 2019730.hkl |
| 127490 | 2014-11-19 | cif/ hkl/ Adding structures of 2019730, 2019731, 2019732, 2019733 via cif-deposit CGI script. |
2019730.cif 2019730.hkl |
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Users of the data should acknowledge the original authors of the
structural data.