Information card for entry 7000723

Structure parameters

• Formula: C35 H35 Mo N6 P S5
• Calculated formula: C35 H35 Mo N6 P S5
• SMILES: [Mo]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(SC(C#N)=C(S1)C#N)(SC(C#N)=C(S2)C#N)N=C=S.[N+](CC)(CC)(CC)CC
• Title of publication: Necessity of fine tuning in Mo(iv) bis(dithiolene) complexes to warrant nitrate reduction
• Authors of publication: Majumdar, Amit; Pal, Kuntal; Sarkar, Sabyasachi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1927 - 1938
• a: 25.72 ± 0.005 Å
• b: 19.829 ± 0.005 Å
• c: 15.048 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7675 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.063
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No