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Information card for entry 1560052
Preview
| Coordinates | 1560052.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N3 O4 |
|---|---|
| Calculated formula | C13 H15 N3 O4 |
| SMILES | [O-]c1c(N(=O)=O)c(O)ccc1.[nH+]1ccc(N(C)C)cc1 |
| 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 | 10.1301 ± 0.0013 Å |
| b | 12.6967 ± 0.0017 Å |
| c | 10.3338 ± 0.0014 Å |
| α | 90° |
| β | 99.17 ± 0.007° |
| γ | 90° |
| Cell volume | 1312.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262771 (current) | 2021-03-05 | cif/ Updating files of 1560041, 1560042, 1560043, 1560044, 1560045, 1560046, 1560047, 1560048, 1560049, 1560050, 1560051, 1560052, 1560053, 1560054, 1560055, 1560056, 1560057, 1560058, 1560059, 1560060, 1560061, 1560062, 1560063, 1560064, 1560065, 1560066, 1560067, 1560068, 1560069, 1560070, 1560071, 1560072 Original log message: Adding full bibliography for 1560041--1560072.cif. |
1560052.cif |
| 260901 | 2021-01-12 | cif/ Adding structures of 1560041, 1560042, 1560043, 1560044, 1560045, 1560046, 1560047, 1560048, 1560049, 1560050, 1560051, 1560052, 1560053, 1560054, 1560055, 1560056, 1560057, 1560058, 1560059, 1560060, 1560061, 1560062, 1560063, 1560064, 1560065, 1560066, 1560067, 1560068, 1560069, 1560070, 1560071, 1560072 via cif-deposit CGI script. |
1560052.cif |
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Users of the data should acknowledge the original authors of the
structural data.