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Information card for entry 7203744
Preview
| Coordinates | 7203744.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | binicotinic acid dihydrate |
|---|---|
| Formula | C12 H12 N2 O6 |
| Calculated formula | C12 H12 N2 O6 |
| SMILES | O=C(c1c(c2c(cncc2)C(=O)O)cc[nH+]c1)[O-].O.O |
| 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 | 8.5479 ± 0.0008 Å |
| b | 15.9729 ± 0.0014 Å |
| c | 9.6655 ± 0.0008 Å |
| α | 90° |
| β | 110.722 ± 0.002° |
| γ | 90° |
| Cell volume | 1234.3 ± 0.19 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.04 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.1054 |
| Weighted residual factors for all reflections included in the refinement | 0.1092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7203744.cif |
| 180368 | 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. |
7203744.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203744.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203744.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203744.cif |
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Users of the data should acknowledge the original authors of the
structural data.