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Information card for entry 2232442
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| Coordinates | 2232442.cif |
|---|---|
| Structure factors | 2232442.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzene-1,3-dicarboxylic acid111,2-bis(4-pyridyl)ethene (1/1) |
|---|---|
| Formula | C20 H16 N2 O4 |
| Calculated formula | C20 H16 N2 O4 |
| SMILES | n1ccc(cc1)/C=C/c1ccncc1.OC(=O)c1cccc(c1)C(=O)O |
| Title of publication | Benzene-1,3-dicarboxylic acid‒1,2-bis(4-pyridyl)ethene (1/1) |
| Authors of publication | Liu, Dong; Li, Ni-Ya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3039 |
| a | 6.8331 ± 0.0014 Å |
| b | 6.8804 ± 0.0014 Å |
| c | 18.618 ± 0.004 Å |
| α | 99.47 ± 0.03° |
| β | 93.87 ± 0.03° |
| γ | 102.69 ± 0.03° |
| Cell volume | 837.4 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0821 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181246 (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 2/23/24. |
2232442.cif 2232442.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. |
2232442.cif 2232442.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232442.cif 2232442.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. | 2232442.cif 2232442.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232442.cif 2232442.hkl |
| 31101 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232442 via cif-deposit CGI script. |
2232442.cif |
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Users of the data should acknowledge the original authors of the
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