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Information card for entry 2017861
Preview
| Coordinates | 2017861.cif |
|---|---|
| Structure factors | 2017861.hkl |
| Original IUCr paper | HTML |
| Common name | benzidinium bis(5-sulfonate) dihydrate |
|---|---|
| Chemical name | biphenyl-4,4'-diaminium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate |
| Formula | C26 H28 N2 O14 S2 |
| Calculated formula | C26 H28 N2 O14 S2 |
| SMILES | c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.c1(ccc(cc1)c1ccc([NH3+])cc1)[NH3+].O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O |
| Title of publication | Two three-dimensional networks in two polymorphs of biphenyl-4,4'-diaminium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate |
| Authors of publication | Yin, Wen-xing; Huang, Xue-ying; Xu, Xing-man; Meng, Xiang-gao |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o508 - o512 |
| a | 8.6625 ± 0.0014 Å |
| b | 9.2851 ± 0.0015 Å |
| c | 9.7249 ± 0.0016 Å |
| α | 76.514 ± 0.002° |
| β | 72.834 ± 0.003° |
| γ | 77.947 ± 0.003° |
| Cell volume | 718.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1474 |
| Weighted residual factors for all reflections included in the refinement | 0.1539 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180847 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/78. |
2017861.cif 2017861.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017861.cif 2017861.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017861.cif 2017861.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. | 2017861.cif 2017861.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017861.cif 2017861.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017861.cif 2017861.hkl |
| 4169 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017861 via cif-deposit CGI script. |
2017861.cif |
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Users of the data should acknowledge the original authors of the
structural data.