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Information card for entry 7208003
Preview
| Coordinates | 7208003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Nicotinamide hydrochloride base salt |
|---|---|
| Formula | C12 H15 Cl N4 O3 |
| Calculated formula | C12 H15 Cl N4 O3 |
| SMILES | O=C(N)c1cnccc1.O=C(N)c1c[nH+]ccc1.O.[Cl-] |
| Title of publication | Design and synthesis of solid state structures with conjugate acid–base pair interactions |
| Authors of publication | Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 3851 |
| a | 6.86 ± 0.001 Å |
| b | 8.7768 ± 0.0012 Å |
| c | 11.895 ± 0.0016 Å |
| α | 78.96 ± 0.002° |
| β | 82.287 ± 0.002° |
| γ | 80.2 ± 0.002° |
| Cell volume | 688.84 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0809 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208003.cif |
| 180411 | 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 7/20/80. |
7208003.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208003.cif |
| 60419 | 2012-06-14 | cif/ Adding structures of 7208003, 7208004, 7208005 via cif-deposit CGI script. |
7208003.cif |
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Users of the data should acknowledge the original authors of the
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