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Information card for entry 2240404
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| Coordinates | 2240404.cif |
|---|---|
| Structure factors | 2240404.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Aminobenzoic acid‒4-methylpyridine (1/1) |
|---|---|
| Formula | C13 H14 N2 O2 |
| Calculated formula | C13 H14 N2 O2 |
| SMILES | c1(ccc(cc1)C(=O)O)N.c1cc(ccn1)C |
| Title of publication | Crystal structure of 4-aminobenzoic acid‒4-methylpyridine (1/1) |
| Authors of publication | Kumar, M. Krishna; Pandi, P.; Sudhahar, S.; Chakkaravarthi, G.; Kumar, R. Mohan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o125 - o126 |
| a | 7.597 ± 0.0007 Å |
| b | 11.6665 ± 0.0012 Å |
| c | 7.6754 ± 0.0008 Å |
| α | 90° |
| β | 114.2 ± 0.003° |
| γ | 90° |
| Cell volume | 620.49 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0739 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240404.cif 2240404.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240404.cif 2240404.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240404.cif 2240404.hkl |
| 130064 | 2015-01-23 | cif/ hkl/ Adding structures of 2240404 via cif-deposit CGI script. |
2240404.cif 2240404.hkl |
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Users of the data should acknowledge the original authors of the
structural data.