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Information card for entry 4503803
Preview
| Coordinates | 4503803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | dihyanthraquin_P41_LT |
|---|---|
| Chemical name | dihyanthraquin_P41_LT |
| Formula | C14 H8 O4 |
| Calculated formula | C14 H8 O4 |
| SMILES | C1(=O)c2c(cccc2C(=O)c2cccc(c12)O)O |
| 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 | 5.723 ± 0.0003 Å |
| b | 5.723 ± 0.0003 Å |
| c | 30.923 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1012.81 ± 0.1 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 76 |
| Hermann-Mauguin space group symbol | P 41 |
| Hall space group symbol | P 4w |
| Residual factor for all reflections | 0.0977 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1799 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.7107 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. |
4503803.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. |
4503803.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. |
4503803.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503803.cif |
| 41776 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503803 via cif-deposit CGI script. |
4503803.cif |
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Users of the data should acknowledge the original authors of the
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