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Information card for entry 4510916
Preview
Coordinates | 4510916.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Orcinol:Phenazine |
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Formula | C31 H24 N4 O2 |
Calculated formula | C31 H24 N4 O2 |
SMILES | n1c2ccccc2nc2c1cccc2.n1c2c(nc3c1cccc3)cccc2.Oc1cc(O)cc(c1)C |
Title of publication | Polymorphs, Pseudopolymorphs, and Co-Crystals of Orcinol: Exploring the Structural Landscape with High Throughput Crystallography |
Authors of publication | Mukherjee, Arijit; Grobelny, Pawel; Thakur, Tejender S.; Desiraju, Gautam R. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 6 |
Pages of publication | 2637 |
a | 8.176 ± 0.0016 Å |
b | 9.294 ± 0.0019 Å |
c | 16.888 ± 0.003 Å |
α | 102.32 ± 0.03° |
β | 102.03 ± 0.03° |
γ | 93.53 ± 0.03° |
Cell volume | 1218.6 ± 0.5 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.1622 |
Residual factor for significantly intense reflections | 0.0804 |
Weighted residual factors for significantly intense reflections | 0.1359 |
Weighted residual factors for all reflections included in the refinement | 0.1747 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4510916.html
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