Information card for entry 4067095

Structure parameters

• Formula: C21 H28 B Mo N7 O2 S
• Calculated formula: C21 H28 B Mo N7 O2 S
• SMILES: [Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CC(=S)N(C)C)(C#[O])C#[O]
• Title of publication: Synthesis of a Thiocarbamoyl Alkylidyne Complex and Caveats Associated with the Use of [Mo(≡CLi)(CO)2(Tp*)] (Tp* = Hydrotris(3,5-dimethylpyrazol-1-yl)borate)
• Authors of publication: Colebatch, Annie L.; Hill, Anthony F.; Shang, Rong; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6482
• a: 11.2972 ± 0.0003 Å
• b: 17.1306 ± 0.0007 Å
• c: 14.0712 ± 0.0004 Å
• α: 90°
• β: 107.119 ± 0.0018°
• γ: 90°
• Cell volume: 2602.52 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.1186
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No