Information card for entry 4304843

Structure parameters

• Common name: [Et4N][Mo(PPh3)(Br)(mnt)2]
• Chemical name: Tetraethylammonium bis(1,2-dicyanoethylenedithiolato) bromo triphenylphosphinato molybdate (IV)
• Formula: C34 H35 Br Mo N5 P S4
• Calculated formula: C34 H35 Br Mo N5 P S4
• SMILES: [Mo]12(Br)(SC(C#N)=C(S1)C#N)(SC(=C(S2)C#N)C#N)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[N+](CC)(CC)(CC)CC
• Title of publication: Selectivity of Thiolate Ligand and Preference of Substrate in Model Reactions of Dissimilatory Nitrate Reductase
• Authors of publication: Amit Majumdar; Kuntal Pal; Sabyasachi Sarkar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 3393 - 3401
• a: 13.275 ± 0.005 Å
• b: 18.47 ± 0.005 Å
• c: 15.227 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3733 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No