Information card for entry 4336747

Structure parameters

• Common name: MoI2(I3)(CNArMes2)3
• Formula: C79 H85 I5 Mo N3 O
• Calculated formula: C79 H85 I5 Mo N3 O
• SMILES: [Mo]([I][I]I)(I)(I)(C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O(CC)CC
• Title of publication: Chloro- and Trifluoromethyl-Substituted Flanking-Ring m-Terphenyl Isocyanides: η6-Arene Binding to Zero-Valent Molybdenum Centers and Comparison to Alkyl-Substituted Derivatives
• Authors of publication: Treffly B. Ditri; Alex E. Carpenter; Donald S. Ripatti; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13216 - 13229
• a: 11.8544 ± 0.0009 Å
• b: 13.7194 ± 0.0009 Å
• c: 13.9351 ± 0.0009 Å
• α: 66.634 ± 0.003°
• β: 74.122 ± 0.003°
• γ: 66.577 ± 0.004°
• Cell volume: 1890.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes