Information card for entry 7000726

Structure parameters

• Formula: C71 H53 Mo N6 O2 P3 S5
• Calculated formula: C71 H53 Mo N6 O2 P3 S5
• SMILES: [Mo]12(SC(C#N)=C(S1)C#N)(SC(C#N)=C(S2)C#N)(Sc1c(cccc1)C(=O)O)[P](c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#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: 13.671 ± 0.005 Å
• b: 14.423 ± 0.005 Å
• c: 17.921 ± 0.005 Å
• α: 85.404 ± 0.005°
• β: 87.751 ± 0.005°
• γ: 80.342 ± 0.005°
• Cell volume: 3471 ± 2 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: 0.1027
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No