Information card for entry 4083199

Structure parameters

• Formula: C20 H16 B F4 Mo N3 O2 S
• Calculated formula: C20 H16 B F4 Mo N3 O2 S
• SMILES: [Mo]12345([n]6c(sc7ccccc67)N6C=1N(C=C6)CC=C)([cH]1[cH]2[cH]3[cH]4[cH]51)(C#[O])C#[O].[B](F)(F)(F)[F-]
• 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: 9.0828 ± 0.0012 Å
• b: 14.1502 ± 0.0018 Å
• c: 16.363 ± 0.002 Å
• α: 90°
• β: 101.86 ± 0.003°
• γ: 90°
• Cell volume: 2058.1 ± 0.5 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: 0.0264
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No