Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4329000
Preview
| Coordinates | 4329000.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H35 N3 O7 U |
|---|---|
| Calculated formula | C38 H35 N3 O7 U |
| SMILES | C1(=CC(c2ccccc2)=[O][U]2(=O)(=O)(O1)([O]=C(C=C(c1ccccc1)O2)c1ccccc1)[O]=C(n1cccn1)N(CC)CC)c1ccccc1 |
| Title of publication | Steric Effects on Uranyl Complexation: Synthetic, Structural, and Theoretical Studies of Carbamoyl Pyrazole Compounds of the Uranyl(VI) Ion |
| Authors of publication | Debasish Das; Shanmugaperumal Kannan; Dilip K. Maity; Michael G. B. Drew |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2012 |
| Journal volume | 51 |
| Pages of publication | 4869 - 4876 |
| a | 10.275 ± 0.0005 Å |
| b | 21.6295 ± 0.001 Å |
| c | 15.8792 ± 0.0007 Å |
| α | 90° |
| β | 100.913 ± 0.004° |
| γ | 90° |
| Cell volume | 3465.2 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0639 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4329000.cif |
| 179393 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/90. |
4329000.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4329000.cif |
| 78040 | 2013-04-01 | cif/ Adding structures of 4329000 via cif-deposit CGI script. |
4329000.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.