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Information card for entry 4326779
Preview
Coordinates | 4326779.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H94 Fe6 Mo2 N6 Na2 O S12 Se2 |
---|---|
Calculated formula | C40 H94 Fe6 Mo2 N6 Na2 O S12 Se2 |
SMILES | [Mo]1234([S]5[Fe]678([Se]9[Fe]%1056([Fe]79([S]18)([S]2%10)[S](C)[Na][Se]12[Fe]567([Fe]891([Fe]125([S]7[Mo]25([S]68)([S]91)[N]1(C[N]2(C[N]5(C1)C(C)(C)C)C(C)(C)C)C(C)(C)C)SC)SC)SC)SC)[S]([Na][O](CC)CC)C)[N]1(C[N]3(C[N]4(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 | 9.9215 ± 0.001 Å |
b | 20.895 ± 0.002 Å |
c | 17.3048 ± 0.0018 Å |
α | 90° |
β | 91.424 ± 0.002° |
γ | 90° |
Cell volume | 3586.3 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 9 |
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 | 0.0721 |
Residual factor for significantly intense reflections | 0.0683 |
Weighted residual factors for significantly intense reflections | 0.1942 |
Weighted residual factors for all reflections included in the refinement | 0.1972 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4326779.html
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Users of the data should acknowledge the original authors of the
structural data.