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Information card for entry 4503835
Preview
| Coordinates | 4503835.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2:3.5 molecular complex of phluoroglucinol and phenazine |
|---|---|
| Formula | C54 H40 N7 O6 |
| Calculated formula | C54 H40 N7 O6 |
| 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 | 9.4776 ± 0.001 Å |
| b | 14.1266 ± 0.0015 Å |
| c | 17.4609 ± 0.0018 Å |
| α | 70.605 ± 0.002° |
| β | 82.982 ± 0.002° |
| γ | 73.717 ± 0.002° |
| Cell volume | 2115.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.139 |
| Residual factor for significantly intense reflections | 0.0769 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
4503835.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. |
4503835.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503835.cif |
| 41805 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503835 via cif-deposit CGI script. |
4503835.cif |
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Users of the data should acknowledge the original authors of the
structural data.