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Information card for entry 4503833
Preview
| Coordinates | 4503833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1:2:1 complex of pluoroglucinol, phenazine and water |
|---|---|
| Chemical name | 1:2:1 complex of pluoroglucinol, phenazine and water |
| Formula | C30 H24 N4 O4 |
| Calculated formula | C30 H24 N4 O4 |
| SMILES | Oc1cc(O)cc(O)c1.O.n1c2ccccc2nc2ccccc12.n1c2ccccc2nc2ccccc12 |
| Title of publication | The Role of π-Stacking in the Composition of Phloroglucinol and Phenazine Cocrystals |
| Authors of publication | Sarma, Bipul; Reddy, L. Sreenivas; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 12 |
| Pages of publication | 4546 |
| a | 7.3484 ± 0.0009 Å |
| b | 9.2233 ± 0.0011 Å |
| c | 18.743 ± 0.002 Å |
| α | 94.272 ± 0.002° |
| β | 100.101 ± 0.002° |
| γ | 94.9 ± 0.002° |
| Cell volume | 1240.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.1892 |
| Residual factor for significantly intense reflections | 0.0701 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1335 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503833.cif |
| 201982 | 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. |
4503833.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. |
4503833.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503833.cif |
| 41803 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503833 via cif-deposit CGI script. |
4503833.cif |
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Users of the data should acknowledge the original authors of the
structural data.