Information card for entry 4083200

Structure parameters

• Formula: C20 H17 B F4 Mo N4 O2 S
• Calculated formula: C20 H17 B F4 Mo N4 O2 S
• SMILES: [Mo]12345([n]6c(sc7c6cccc7)N6C=5N(C=C6)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O].[B](F)(F)(F)[F-].N#CC
• Title of publication: Cyclopentadienyl Molybdenum(II) N,C-Chelating Benzothiazole-Carbene Complexes: Synthesis, Structure, and Application in Cyclooctene Epoxidation Catalysis
• Authors of publication: Wang, Zhe; Ng, Sin Wee Benny; Jiang, Lu; Leong, Wen Jin; Zhao, Jin; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2457
• a: 12.6206 ± 0.0007 Å
• b: 8.8393 ± 0.0005 Å
• c: 20.2483 ± 0.0011 Å
• α: 90°
• β: 107.97 ± 0.001°
• γ: 90°
• Cell volume: 2148.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No