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Information card for entry 2232384
Preview
| Coordinates | 2232384.cif |
|---|---|
| Structure factors | 2232384.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Chloro-4-nitrobenzoic acid–quinoline (1/1) |
|---|---|
| Formula | C16 H11 Cl N2 O4 |
| Calculated formula | C16 H11 Cl N2 O4 |
| SMILES | Clc1c(ccc(N(=O)=O)c1)C(=O)O.n1cccc2ccccc12 |
| Title of publication | 2-Chloro-4-nitrobenzoic acid–quinoline (1/1) |
| Authors of publication | Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2883 |
| a | 31.125 ± 0.003 Å |
| b | 3.756 ± 0.0003 Å |
| c | 12.3615 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1445.1 ± 0.2 Å3 |
| Cell temperature | 185 ± 1 K |
| Ambient diffraction temperature | 185 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0493 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0797 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232384.cif 2232384.hkl |
| 181245 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/23. |
2232384.cif 2232384.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2232384.cif 2232384.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232384.cif 2232384.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232384.cif 2232384.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232384.cif 2232384.hkl |
| 31041 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232384 via cif-deposit CGI script. |
2232384.cif |
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Users of the data should acknowledge the original authors of the
structural data.