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Information card for entry 7203746
Preview
| Coordinates | 7203746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | binicotinic acid dihydrochloride |
|---|---|
| Formula | C12 H10 Cl2 N2 O4 |
| Calculated formula | C12 H10 Cl2 N2 O4 |
| SMILES | c1c(c(cc[nH+]1)c1c(c[nH+]cc1)C(=O)O)C(=O)O.[Cl-].[Cl-] |
| Title of publication | Protonation-assisted spontaneous resolution: formation of a homochiral 2D interpenetrated hydrogen-bonded network from 4,4?-binicotinic acid under highly acidic conditions |
| Authors of publication | Custelcean, Radu; Gorbunova, Maryna G. |
| Journal of publication | CrystEngComm |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 49 |
| Pages of publication | 297 |
| a | 12.9485 ± 0.0018 Å |
| b | 5.9793 ± 0.0008 Å |
| c | 8.6189 ± 0.0012 Å |
| α | 90° |
| β | 96.16 ± 0.002° |
| γ | 90° |
| Cell volume | 663.45 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0243 |
| Residual factor for significantly intense reflections | 0.0242 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180368 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/37. |
7203746.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203746.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203746.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203746.cif |
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Users of the data should acknowledge the original authors of the
structural data.