Information card for entry 4110499

Structure parameters

• Chemical name: [Et4N][Mo(Cl)(PPh3)(mnt)2].CH2Cl2
• Formula: C35 H37 Cl3 Mo N5 P S4
• Calculated formula: C35 H37 Cl3 Mo N5 P S4
• Title of publication: Chemistry of [Et4N][MoIV(SPh)(PPh3)(mnt)2] as an Analogue of Dissimilatory Nitrate Reductase with Its Inactivation on Substitution of Thiolate by Chloride
• Authors of publication: Amit Majumdar; Kuntal Pal; Sabyasachi Sarkar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 4196 - 4197
• a: 13.367 ± 0.005 Å
• b: 15.164 ± 0.005 Å
• c: 19.145 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3881 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No