Information card for entry 4326575

Structure parameters

• Common name: MoI3(THF)(CNArDipp2)
• Formula: C66 H82 I3 Mo N2 O
• Calculated formula: C66 H82 I3 Mo N2 O
• SMILES: [Mo](I)(I)(I)([O]1CCCC1)(C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C#[N]c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 17.956 ± 0.006 Å
• b: 17.956 ± 0.006 Å
• c: 41.03 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13229 ± 9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No