Information card for entry 4067098

Structure parameters

• Formula: C40 H50 B2 Cl8 Mo2 N12 O4
• Calculated formula: C40 H50 B2 Cl8 Mo2 N12 O4
• SMILES: [BH]12n3[n]([Mo](=C=C=[Mo]45(C#[O])(C#[O])[n]6n([BH](n7[n]4c(C)cc7C)n4[n]5c(C)cc4C)c(cc6C)C)(C#[O])([n]4n1c(cc4C)C)([n]1n2c(cc1C)C)C#[O])c(cc3C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 11.1842 ± 0.0003 Å
• b: 15.2482 ± 0.0004 Å
• c: 16.5134 ± 0.0004 Å
• α: 90°
• β: 100.39 ± 0.0017°
• γ: 90°
• Cell volume: 2770 ± 0.12 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: 0.0664
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.1409
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9672
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No