Information card for entry 4336752

Structure parameters

• Common name: MoCl2(CNArClips2)4
• Formula: C128 H104 Cl18 Mo N4
• Calculated formula: C128 H104 Cl18 Mo N4
• SMILES: C(#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)[Mo](Cl)(C#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)(C#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)(C#[N]c1c(cc(cc1c1c(cccc1Cl)Cl)C(C)(C)C)c1c(cccc1Cl)Cl)Cl.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 13.439 ± 0.0011 Å
• b: 14.2602 ± 0.0012 Å
• c: 16.6204 ± 0.0014 Å
• α: 110.61 ± 0.004°
• β: 94.686 ± 0.003°
• γ: 100.299 ± 0.003°
• Cell volume: 2896.9 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• 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