Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512756
Preview
| Coordinates | 4512756.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H22 Br12 N6 O20 U2 |
|---|---|
| Calculated formula | C36 H22 Br12 N6 O20 U2 |
| SMILES | C1(=[O][U]2(O1)([O]=C(c1cc(Br)nc(c1)Br)O[U]1([O]=C(O1)c1cc(nc(Br)c1)Br)([O]=C(c1cc(nc(Br)c1)Br)O2)([OH2])(=O)=O)([OH2])(=O)=O)c1cc(nc(Br)c1)Br.n1c(Br)cc(cc1Br)C(=O)O.O.n1c(Br)cc(cc1Br)C(=O)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 | 9.5038 ± 0.0005 Å |
| b | 11.1204 ± 0.0006 Å |
| c | 13.0924 ± 0.0006 Å |
| α | 89.259 ± 0.004° |
| β | 86.419 ± 0.004° |
| γ | 88.384 ± 0.005° |
| Cell volume | 1380.35 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0277 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4512756.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. |
4512756.cif |
| 132235 | 2015-02-22 | cif/ Adding structures of 4512755, 4512756, 4512757, 4512758, 4512759, 4512760, 4512761, 4512762 via cif-deposit CGI script. |
4512756.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.