Information card for entry 4336758

Structure parameters

• Common name: fac-Mo(CO)3(CNArClips2)3
• Formula: C77 H63 Cl12 Mo N3 O3
• Calculated formula: C77 H63 Cl12 Mo N3 O3
• SMILES: [Mo](C#[N]c1c(c2c(Cl)cccc2Cl)cc(cc1c1c(Cl)cccc1Cl)C(C)(C)C)(C#[N]c1c(cc(cc1c1c(Cl)cccc1Cl)C(C)(C)C)c1c(Cl)cccc1Cl)(C#[N]c1c(cc(cc1c1c(Cl)cccc1Cl)C(C)(C)C)c1c(Cl)cccc1Cl)(C#[O])(C#[O])C#[O].CCCCC
• 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: 11.0785 ± 0.0015 Å
• b: 15.886 ± 0.002 Å
• c: 22.426 ± 0.003 Å
• α: 105.31 ± 0.006°
• β: 92.152 ± 0.007°
• γ: 95.241 ± 0.006°
• Cell volume: 3783 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes