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Information card for entry 1560067
Preview
Coordinates | 1560067.cif |
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Original paper (by DOI) | HTML |
Formula | C72 H48 Cl4 N10 O4 |
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Calculated formula | C72 H48 Cl4 N10 O4 |
SMILES | c12ccccc2nc2ccccc2n1.n1c2ccccc2nc2ccccc12.n1c2ccccc2nc2ccccc12.Clc1cc(c(cc1O)O)Cl.c1c(c(cc(c1O)Cl)Cl)O.c12ccccc2nc2ccccc2n1.n1c2ccccc2nc2ccccc12 |
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 | 10.807 ± 0.005 Å |
b | 12.145 ± 0.005 Å |
c | 12.466 ± 0.006 Å |
α | 108.22 ± 0.008° |
β | 104.061 ± 0.007° |
γ | 101.072 ± 0.007° |
Cell volume | 1442.4 ± 1.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1675 |
Residual factor for significantly intense reflections | 0.088 |
Weighted residual factors for significantly intense reflections | 0.2076 |
Weighted residual factors for all reflections included in the refinement | 0.2692 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.974 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1560067.html
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