Information card for entry 4334706

Structure parameters

• Formula: C26 H46 Mo N4 O5 S4
• Calculated formula: C26 H46 Mo N4 O5 S4
• SMILES: C(#N)C1=C(C#N)S[Mo]2(=O)(SC(=C(S2)C(=O)OC)C(=O)OC)S1.C(C)[N+](CC)(CC)CC.C(C)[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: 9.408 ± 0.005 Å
• b: 11.503 ± 0.005 Å
• c: 31.071 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.996 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3360 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No