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Information card for entry 2240541
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| Coordinates | 2240541.cif |
|---|---|
| Structure factors | 2240541.hkl |
| Original IUCr paper | HTML |
| Chemical name | Quinolinium 2-carboxy-6-nitrobenzoate monohydrate |
|---|---|
| Formula | C17 H14 N2 O7 |
| Calculated formula | C17 H14 N2 O7 |
| SMILES | c1(cccc(c1C(=O)[O-])C(=O)O)N(=O)=O.c1cccc2ccc[nH+]c12.O |
| Title of publication | Crystal structure of quinolinium 2-carboxy-6-nitrobenzoate monohydrate |
| Authors of publication | Mohana, J.; Divya Bharathi, M.; Ahila, G.; Chakkaravarthi, G.; Anbalagan, G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o270 - o271 |
| a | 14.7622 ± 0.0008 Å |
| b | 14.2461 ± 0.0008 Å |
| c | 7.6395 ± 0.0004 Å |
| α | 90° |
| β | 104.434 ± 0.002° |
| γ | 90° |
| Cell volume | 1555.9 ± 0.15 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240541.cif 2240541.hkl |
| 181325 | 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 2/24/05. |
2240541.cif 2240541.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. |
2240541.cif 2240541.hkl |
| 134593 | 2015-04-02 | cif/ hkl/ Adding structures of 2240541 via cif-deposit CGI script. |
2240541.cif 2240541.hkl |
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Users of the data should acknowledge the original authors of the
structural data.