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Information card for entry 4512759
Preview
| Coordinates | 4512759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 Cl N O2 |
|---|---|
| Calculated formula | C7 H6 Cl N O2 |
| SMILES | Clc1nc(C)cc(c1)C(=O)O |
| Title of publication | Halogen Bonded Three-Dimensional Uranyl‒Organic Compounds with Unprecedented Halogen‒Halogen Interactions and Structure Diversity upon Variation of Halogen Substitution |
| Authors of publication | Mei, Lei; Wang, Cong-zhi; Wang, Lin; Zhao, Yu-liang; Chai, Zhi-fang; Shi, Wei-qun |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1395 |
| a | 7.2279 ± 0.0018 Å |
| b | 7.615 ± 0.003 Å |
| c | 13.593 ± 0.003 Å |
| α | 90° |
| β | 91.58 ± 0.02° |
| γ | 90° |
| Cell volume | 747.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1247 |
| Residual factor for significantly intense reflections | 0.1018 |
| Weighted residual factors for significantly intense reflections | 0.2877 |
| Weighted residual factors for all reflections included in the refinement | 0.3295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.177 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179675 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/27. |
4512759.cif |
| 134739 | 2015-04-04 | cif/ Updating files of 4512755, 4512756, 4512757, 4512758, 4512759, 4512760, 4512761, 4512762 Original log message: Adding full bibliography for 4512755--4512762.cif. |
4512759.cif |
| 132235 | 2015-02-22 | cif/ Adding structures of 4512755, 4512756, 4512757, 4512758, 4512759, 4512760, 4512761, 4512762 via cif-deposit CGI script. |
4512759.cif |
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Users of the data should acknowledge the original authors of the
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