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Information card for entry 7032800
Preview
| Coordinates | 7032800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H60 Fe2 N6 O36 U2 |
|---|---|
| Calculated formula | C36 H60 Fe2 N6 O36 U2 |
| SMILES | C12(C(=O)O[U]3456(=O)([O]2[Fe]27(OC(=O)CC(CC8[O]5[U]59%10(=O)([O]%11C%12(CC(=[O]3)[O]65)C(=O)O[Fe]3%11(OC(=O)C%12)([O]9C(C(=O)O%10)(CC(=O)[O-])CC(=O)O3)[OH2])(=O)[O]=8)(C(=O)O7)[O]42)(OC(=O)C1)[OH2])=O)CC(=O)[O-].[NH2+]1CC[NH2+]CC1.[NH2+]1CC[NH2+]CC1.O.[NH2+]1CC[NH2+]CC1.O |
| Title of publication | Structural characterization of environmentally relevant ternary uranyl citrate complexes present in aqueous solutions and solid state materials. |
| Authors of publication | Basile, Madeline; Unruh, Daniel K.; Flores, Erin; Johns, Adam; Forbes, Tori Z. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 6 |
| Pages of publication | 2597 - 2605 |
| a | 8.1422 ± 0.0013 Å |
| b | 11.376 ± 0.002 Å |
| c | 14.798 ± 0.003 Å |
| α | 84.551 ± 0.006° |
| β | 89.29 ± 0.006° |
| γ | 77.814 ± 0.006° |
| Cell volume | 1333.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0644 |
| Weighted residual factors for all reflections included in the refinement | 0.0715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301849 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
7032800.cif |
| 180034 | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/28. |
7032800.cif |
| 133346 | 2015-03-06 | cif/ Updating files of 7032797, 7032798, 7032799, 7032800, 7032801 Original log message: Adding full bibliography for 7032797--7032801.cif. |
7032800.cif |
| 125344 | 2014-10-15 | cif/ Adding structures of 7032797, 7032798, 7032799, 7032800, 7032801 via cif-deposit CGI script. |
7032800.cif |
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Users of the data should acknowledge the original authors of the
structural data.