Information card for entry 4303089

Structure parameters

• Common name: mer-Mo(CO)3(CNArMes2)3
• Formula: C78 H75 Mo N3 O3
• Calculated formula: C78 H75 Mo N3 O3
• SMILES: C(#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)[Mo](C#[N]c1c(c2c(C)cc(C)cc2C)cccc1c1c(C)cc(cc1C)C)(C#[N]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Effective Control of Ligation and Geometric Isomerism: Direct Comparison of Steric Properties Associated with Bis-mesityl and Bis-diisopropylphenyl m-Terphenyl Isocyanides
• Authors of publication: Treffly B. Ditri; Brian J. Fox; Curtis E. Moore; Arnold L. Rheingold; Joshua S. Figueroa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8362 - 8375
• a: 12.3865 ± 0.0011 Å
• b: 16.6448 ± 0.0014 Å
• c: 16.2852 ± 0.0014 Å
• α: 90°
• β: 99.246 ± 0.001°
• γ: 90°
• Cell volume: 3313.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No