Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214768
Preview
| Coordinates | 7214768.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C63 H60 N9 O12 |
|---|---|
| Calculated formula | C63 H60 N9 O12 |
| Title of publication | The conformation of pyrogallol as a result of cocrystallization with N-heterocyclic bases |
| Authors of publication | Veidis, Mikelis V.; Orola, Liana; Mutikainen, Ilpo; Sarcevica, Inese |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 21 |
| Pages of publication | 7253 |
| a | 14.931 ± 0.003 Å |
| b | 15.372 ± 0.003 Å |
| c | 15.647 ± 0.003 Å |
| α | 60.72 ± 0.03° |
| β | 67.16 ± 0.03° |
| γ | 67.07 ± 0.03° |
| Cell volume | 2796.3 ± 1.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0989 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for all reflections | 0.2117 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.1299 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0472 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180478 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/47. |
7214768.cif |
| 110966 | 2014-04-20 | cif/ Adding structures of 7214767, 7214768, 7214769, 7214770 via cif-deposit CGI script. |
7214768.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.