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Information card for entry 4108366
Preview
Coordinates | 4108366.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H42 Cl2 Mo N2 O3 S2 |
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Calculated formula | C22 H42 Cl2 Mo N2 O3 S2 |
SMILES | [Mo]1(Sc2c(S1)c(Cl)ccc2Cl)(=O)(=O)=O.C([N+](CC)(CC)CC)C.[N+](CC)(CC)(CC)CC |
Title of publication | A Biomimetic Approach to Oxidized Sites in the Xanthine Oxidoreductase Family: Synthesis and Stereochemistry of Tungsten(VI) Analogue Complexes |
Authors of publication | Stanislav Groysman; Jun-Jieh Wang; Ranitendranath Tagore; Sonny C. Lee; Richard H. Holm |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 12794 - 12807 |
a | 13.2607 ± 0.0009 Å |
b | 14.9006 ± 0.001 Å |
c | 14.3014 ± 0.001 Å |
α | 90° |
β | 93.356 ± 0.001° |
γ | 90° |
Cell volume | 2821 ± 0.3 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 7 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0275 |
Residual factor for significantly intense reflections | 0.0265 |
Weighted residual factors for significantly intense reflections | 0.0657 |
Weighted residual factors for all reflections included in the refinement | 0.0667 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108366.html
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