Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508139
Preview
| Coordinates | 4508139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2,4-dihydroxybenzoic acid).(nicotinamide) Form II |
|---|---|
| Formula | C13 H12 N2 O5 |
| Calculated formula | C13 H12 N2 O5 |
| Title of publication | Polymorphic Co-crystals from Polymorphic Co-crystal Formers: Competition between Carboxylic Acid...Pyridine and Phenol...Pyridine Hydrogen Bonds |
| Authors of publication | Lemmerer, Andreas; Adsmond, Daniel A.; Esterhuysen, Catharine; Bernstein, Joel |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3935 |
| a | 12.464 ± 0.003 Å |
| b | 8.2856 ± 0.0016 Å |
| c | 12.665 ± 0.003 Å |
| α | 90° |
| β | 109.579 ± 0.005° |
| γ | 90° |
| Cell volume | 1232.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0985 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.951 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179617 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/81. |
4508139.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4508139.cif |
| 88834 | 2013-10-09 | cif/ Adding structures of 4508134, 4508135, 4508136, 4508137, 4508138, 4508139, 4508140, 4508141, 4508142 via cif-deposit CGI script. |
4508139.cif |
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.