Information card for entry 4326577

Structure parameters

• Common name: (eta6-C6H6)MoI2(CNArDipp2)2
• Formula: C68 H80 I2 Mo N2
• Calculated formula: C68 H80 I2 Mo N2
• SMILES: [Mo]12345(I)(I)(C#[N]c6c(cccc6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)(C#[N]c6c(cccc6c6c(cccc6C(C)C)C(C)C)c6c(cccc6C(C)C)C(C)C)[cH]6[cH]1[cH]2[cH]3[cH]4[cH]56
• Title of publication: Oxidative Decarbonylation of m-Terphenyl Isocyanide Complexes of Molybdenum and Tungsten: Precursors to Low-Coordinate Isocyanide Complexes
• Authors of publication: Treffly B. Ditri; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10448 - 10459
• a: 15.891 ± 0.009 Å
• b: 18.193 ± 0.01 Å
• c: 22.629 ± 0.012 Å
• α: 90°
• β: 110.253 ± 0.007°
• γ: 90°
• Cell volume: 6138 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No