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Information card for entry 8000230
Preview
| Coordinates | 8000230.cif |
|---|---|
| Structure factors | 8000230.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | hexa-aqua-cobalt(II) bis(1,3-diethyl-2-thiobarbiturate) dihydrate |
|---|---|
| Formula | C16 H38 Co N4 O12 S2 |
| Calculated formula | C16 H38 Co N4 O12 S2 |
| Title of publication | First outer-sphere 1,3-diethyl-2-thiobarbituric compounds [M(H2O)6](1,3-diethyl-2-thiobarbiturate)2*2H2O (M = Co2+, Ni2+): crystal structure, spectroscopic and thermal properties. |
| Authors of publication | N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; V.V. Atuchin |
| Journal of publication | Chemical Physics Letters |
| Year of publication | 2016 |
| Journal volume | 653 |
| Journal issue | 0 |
| Pages of publication | 54 - 59 |
| a | 18.5729 ± 0.0013 Å |
| b | 18.0013 ± 0.0012 Å |
| c | 8.8812 ± 0.0006 Å |
| α | 90° |
| β | 114.882 ± 0.001° |
| γ | 90° |
| Cell volume | 2693.7 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8000230.cif 8000230.hkl |
| 182261 | 2016-04-27 | cif/ hkl/ Adding structures of 8000230 via cif-deposit CGI script. |
8000230.cif 8000230.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.