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Information card for entry 2231032
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| Coordinates | 2231032.cif |
|---|---|
| Structure factors | 2231032.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-Bipyridine‒pyridine-3,5-dicarboxylic acid (3/4) |
|---|---|
| Formula | C58 H44 N10 O16 |
| Calculated formula | C58 H44 N10 O16 |
| SMILES | n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.OC(=O)c1cncc(c1)C(=O)O.OC(=O)c1cncc(c1)C(=O)O.OC(=O)c1cncc(c1)C(=O)O.OC(=O)c1cncc(c1)C(=O)O |
| Title of publication | 4,4'-Bipyridine‒pyridine-3,5-dicarboxylic acid (3/4) |
| Authors of publication | Liu, Sheng-Bo; Xu, Chao; Duan, Taike; Chen, Qun; Zhang, Qian-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2033 |
| a | 13.8461 ± 0.0004 Å |
| b | 11.0564 ± 0.0003 Å |
| c | 18.106 ± 0.0004 Å |
| α | 90° |
| β | 110.511 ± 0.001° |
| γ | 90° |
| Cell volume | 2596.09 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0726 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 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 2/23/10. |
2231032.cif 2231032.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231032.cif 2231032.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231032.cif 2231032.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. | 2231032.cif 2231032.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231032.cif 2231032.hkl |
| 26924 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231032 via cif-deposit CGI script. |
2231032.cif |
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Users of the data should acknowledge the original authors of the
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