Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512760
Preview
| Coordinates | 4512760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H3 Cl2 N O2 |
|---|---|
| Calculated formula | C6 H3 Cl2 N O2 |
| SMILES | Clc1c(c(Cl)cnc1)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 | 10.8457 ± 0.0004 Å |
| b | 10.4334 ± 0.0003 Å |
| c | 14.6939 ± 0.0004 Å |
| α | 90° |
| β | 112.159 ± 0.004° |
| γ | 90° |
| Cell volume | 1539.92 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0855 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512760.cif |
| 179675 | 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. |
4512760.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. |
4512760.cif |
| 132235 | 2015-02-22 | cif/ Adding structures of 4512755, 4512756, 4512757, 4512758, 4512759, 4512760, 4512761, 4512762 via cif-deposit CGI script. |
4512760.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.