Information card for entry 4304841

Structure parameters

• Common name: [PPh4][Mo(PPh3)(SCH2CH3)(mnt)2].CH2Cl2
• Chemical name: Tetraphenylphosphonium bis(1,2-dicyanoethylenedithiolato) etanethiolato triphenylphosphinato molybdate (IV)
• Formula: C53 H42 Cl2 Mo N4 P2 S5
• Calculated formula: C53 H42 Cl2 Mo N4 P2 S5
• SMILES: [Mo]12(SC(C#N)=C(S1)C#N)(SC(C#N)=C(S2)C#N)(SCC)[P](c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 12.645 ± 0.005 Å
• b: 14.499 ± 0.005 Å
• c: 16.709 ± 0.005 Å
• α: 113.494 ± 0.005°
• β: 93.162 ± 0.005°
• γ: 91.779 ± 0.005°
• Cell volume: 2800.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No