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Information card for entry 4344440
Preview
| Coordinates | 4344440.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H80 Mn2 N8 O20 U2 |
|---|---|
| Calculated formula | C80 H80 Mn2 N8 O20 U2 |
| SMILES | C12CCCCCCC3=[O][U]45(=O)(=O)([O]=C(CCCCCCC6=[O][U]7(=O)(=O)([O]=1)(O2)(OC(=[O]7)CCCCCCC1=[O][Mn]27([n]8cccc9c8c8[n]7cccc8cc9)([n]7cccc8c7c7[n]2cccc7cc8)O1)O6)O4)(O3)OC(=[O]5)CCCCCCC1=[O][Mn]23([n]4cccc5c4c4[n]2cccc4cc5)([n]2cccc4c2c2[n]3cccc2cc4)O1 |
| Title of publication | A New Form of Triple-Stranded Helicate Found in Uranyl Complexes of Aliphatic α,ω-Dicarboxylates. |
| Authors of publication | Thuéry, Pierre; Harrowfield, Jack |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 22 |
| Pages of publication | 10539 - 10541 |
| a | 9.1445 ± 0.0004 Å |
| b | 14.1647 ± 0.0006 Å |
| c | 16.8451 ± 0.0004 Å |
| α | 107.852 ± 0.002° |
| β | 98.155 ± 0.003° |
| γ | 104.771 ± 0.002° |
| Cell volume | 1950.02 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0405 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301840 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure. |
4344440.cif |
| 170792 | 2015-12-06 | cif/ Updating files of 4344436, 4344437, 4344438, 4344439, 4344440, 4344441 Original log message: Adding full bibliography for 4344436--4344441.cif. |
4344440.cif |
| 170027 | 2015-11-06 | cif/ Adding structures of 4344436, 4344437, 4344438, 4344439, 4344440, 4344441 via cif-deposit CGI script. |
4344440.cif |
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Users of the data should acknowledge the original authors of the
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