Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4503807
Preview
| Coordinates | 4503807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | dihyanthraquin_P21/n_LT |
|---|---|
| Chemical name | dihyanthraquin_P21/n_LT |
| Formula | C14 H8 O4 |
| Calculated formula | C14 H8 O4 |
| SMILES | O=C1c2c(C(=O)c3c1c(O)ccc3)cccc2O |
| Title of publication | Hirshfeld Surfaces Identify Inadequacies in Computations of Intermolecular Interactions in Crystals: Pentamorphic 1,8-Dihydroxyanthraquinone |
| Authors of publication | Rohl, Andrew L.; Moret, Massimo; Kaminsky, Werner; Claborn, Kacey; McKinnon, Joshua J.; Kahr, Bart |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 4517 |
| a | 7.293 ± 0.0005 Å |
| b | 9.5001 ± 0.0007 Å |
| c | 14.7208 ± 0.0011 Å |
| α | 90° |
| β | 91.634 ± 0.002° |
| γ | 90° |
| Cell volume | 1019.5 ± 0.13 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1658 |
| Weighted residual factors for all reflections included in the refinement | 0.1826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4503807.cif |
| 179573 | 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 4/50/38. |
4503807.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4503807.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503807.cif |
| 41780 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503807 via cif-deposit CGI script. |
4503807.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.