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Information card for entry 4326770
Preview
Coordinates | 4326770.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C68 H99 Fe6 Mo2 N7 S12 Se2 |
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Calculated formula | C68 H99 Fe6 Mo2 N7 S12 Se2 |
SMILES | N#CC.[Mo]1234567([Fe]89%10%11([Se]%12[Fe]%1318([Fe]29%12([S]3%10)([S]5%13)Sc1ccccc1)([S]4%11)Sc1ccccc1)Sc1ccccc1)[N]1(C[N]6(C[N]7(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C |
Title of publication | Specific Incorporation of Chalcogenide Bridge Atoms in Molybdenum/Tungsten-Iron-Sulfur Single Cubane Clusters |
Authors of publication | Amit Majumdar; R. H. Holm |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 11242 - 11251 |
a | 12.296 ± 0.003 Å |
b | 18.323 ± 0.004 Å |
c | 19.022 ± 0.004 Å |
α | 81.471 ± 0.003° |
β | 76.904 ± 0.003° |
γ | 78.096 ± 0.003° |
Cell volume | 4061.2 ± 1.6 Å3 |
Cell temperature | 100 ± 1 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1093 |
Residual factor for significantly intense reflections | 0.0732 |
Weighted residual factors for significantly intense reflections | 0.193 |
Weighted residual factors for all reflections included in the refinement | 0.2171 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4326770.html
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