Information card for entry 4334707

Structure parameters

• Formula: C26 H44 Mo N4 O S4
• Calculated formula: C26 H44 Mo N4 O S4
• SMILES: C(#N)C1=C(C#N)S[Mo]2(=O)(S1)Sc1ccccc1S2.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: 8.605 ± 0.005 Å
• b: 30.762 ± 0.005 Å
• c: 11.638 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90.002 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3081 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.1282
• Weighted residual factors for significantly intense reflections: 0.2992
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No