Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2003052
Preview
| Coordinates | 2003052.cif |
|---|
| Common name | nicotinamide |
|---|---|
| Formula | C6 H6 N2 O |
| Calculated formula | C3 H3 N O0.5 |
| SMILES | NC(=O)c1cccnc1 |
| Title of publication | Experimental Charge Density and Electrostatic Potential in Nicotinamide |
| Authors of publication | Yoshihisa Miwa; Takashi Mizuno; Kazunori Tsuchida; Tooru Taga; Yutaka Iwata |
| Journal of publication | Acta Crystallographica, Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Pages of publication | 78 - 84 |
| a | 3.975 ± 0.005 Å |
| b | 15.632 ± 0.008 Å |
| c | 9.422 ± 0.004 Å |
| α | 90° |
| β | 99.03 ± 0.07° |
| γ | 90° |
| Cell volume | 578.2 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Goodness-of-fit parameter for significantly intense reflections | 0.4 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
Version history is temporarily not available due to server issues.
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.