Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018812
Preview
| Coordinates | 2018812.cif |
|---|---|
| Structure factors | 2018812.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,3,6,7,10,11-Hexahydroxytriphenylene methanol monosolvate |
|---|---|
| Formula | C19 H16 O7 |
| Calculated formula | C19 H16 O7 |
| SMILES | Oc1cc2c(cc1O)c1cc(O)c(cc1c1c2cc(O)c(c1)O)O.OC |
| Title of publication | A new methanol solvate and Hirshfeld analysis of π-stacking in 2,3,6,7,10,11-hexahydroxytriphenylene solvates |
| Authors of publication | Karmakar, Anirban; Platero-Prats, Ana E.; Öhrström, Lars |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | 251 - 254 |
| a | 7.5894 ± 0.0007 Å |
| b | 10.55 ± 0.001 Å |
| c | 11.238 ± 0.002 Å |
| α | 62.88 ± 0.01° |
| β | 71.89 ± 0.01° |
| γ | 77.782 ± 0.009° |
| Cell volume | 758.6 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0956 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.0927 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180857 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/88. |
2018812.cif 2018812.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018812.cif 2018812.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018812.cif 2018812.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018812.cif 2018812.hkl |
| 78735 | 2013-04-02 | cif/ Adding structures of 2018812 via cif-deposit CGI script. |
2018812.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.