Information card for entry 4334705

Structure parameters

• Formula: C20 H40 Mo N4 O S6
• Calculated formula: C20 H40 Mo N4 O S6
• SMILES: C(#N)C1S[Mo]2(=O)(SC=1C#N)SSSS2.CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC
• Title of publication: Replica of a Fishy Enzyme: Structure-Function Analogue of Trimethylamine-N-Oxide Reductase
• Authors of publication: Golam Moula; Moumita Bose; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5316 - 5327
• a: 11.336 ± 0.005 Å
• b: 14.15 ± 0.005 Å
• c: 18.252 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.852 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2926.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No