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Information card for entry 1560054
Preview
Coordinates | 1560054.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H50 N6 O8 |
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Calculated formula | C58 H50 N6 O8 |
SMILES | [O-]c1c(N(=O)=O)c([O-])ccc1.Oc1c(N(=O)=O)c(O)ccc1.[nH+]1ccc(N(C)C)cc1.N(c1cc[nH+]cc1)(C)C.c12c3c4ccc1cccc2ccc3ccc4.c12c3c4ccc2cccc1ccc3ccc4 |
Title of publication | Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol |
Authors of publication | Rajkumar, Madhu; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2021 |
Journal volume | 8 |
Journal issue | 2 |
Pages of publication | 178 - 185 |
a | 13.337 ± 0.003 Å |
b | 13.504 ± 0.003 Å |
c | 16.069 ± 0.003 Å |
α | 75.831 ± 0.005° |
β | 66.422 ± 0.005° |
γ | 67.934 ± 0.005° |
Cell volume | 2442.9 ± 0.9 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 | 0.2019 |
Residual factor for significantly intense reflections | 0.0873 |
Weighted residual factors for significantly intense reflections | 0.2244 |
Weighted residual factors for all reflections included in the refinement | 0.2836 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
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/1560054.html
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Users of the data should acknowledge the original authors of the
structural data.