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Information card for entry 1560072
Preview
Coordinates | 1560072.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C80 H66 Cl8 N8 O8 |
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Calculated formula | C80 H66 Cl8 N8 O8 |
SMILES | Clc1c(O)cc(O)c(Cl)c1.Clc1c(O)cc(O)c(Cl)c1.Clc1c(O)cc(O)c(Cl)c1.Clc1cc(Cl)c(O)cc1O.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c2c(nc3c1cccc3)cccc2.c12c3cccc1ccc1c2c(cc3)ccc1 |
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 | 17.219 ± 0.005 Å |
b | 22.693 ± 0.007 Å |
c | 18.331 ± 0.005 Å |
α | 90° |
β | 91.312 ± 0.006° |
γ | 90° |
Cell volume | 7161 ± 4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1864 |
Residual factor for significantly intense reflections | 0.1229 |
Weighted residual factors for significantly intense reflections | 0.3145 |
Weighted residual factors for all reflections included in the refinement | 0.359 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
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/1560072.html
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Users of the data should acknowledge the original authors of the
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