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Information card for entry 2240982
Preview
Coordinates | 2240982.cif |
---|---|
Structure factors | 2240982.hkl |
Original IUCr paper | HTML |
Common name | 2,5-Dimethylanilinium salicylate |
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Chemical name | 2,5-Dimethylanilinium 2-hydroxybenzoate |
Formula | C15 H17 N O3 |
Calculated formula | C15 H17 N O3 |
SMILES | c1(ccccc1O)C(=O)[O-].c1(cc(ccc1C)C)[NH3+] |
Title of publication | Crystal structure of 2,5-dimethylanilinium salicylate |
Authors of publication | Mani, A.; Kumar, P. Praveen; Chakkaravarthi, G. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 9 |
Pages of publication | o643 - o644 |
a | 6.9645 ± 0.0005 Å |
b | 20.6924 ± 0.0014 Å |
c | 9.292 ± 0.0007 Å |
α | 90° |
β | 95.738 ± 0.003° |
γ | 90° |
Cell volume | 1332.38 ± 0.17 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 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 | 0.0759 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1171 |
Weighted residual factors for all reflections included in the refinement | 0.1342 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240982.cif 2240982.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240982.cif 2240982.hkl |
153368 | 2015-08-13 | cif/ hkl/ Adding structures of 2240982 via cif-deposit CGI script. |
2240982.cif 2240982.hkl |
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Users of the data should acknowledge the original authors of the
structural data.