Information card for entry 7016702

Structure parameters

• Formula: C13 H17 B F4 Mo O2 S3
• Calculated formula: C13 H17 B F4 Mo O2 S3
• SMILES: [Mo]12345([S]6CC[S]1CCSCC6)(C#[O])(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51.[B](F)(F)(F)[F-]
• Title of publication: Indenyl ring slippage in crown thioether complexes [IndMo(CO)(2)L](+) and C-S activation of trithiacyclononane: Experimental and theoretical studies.
• Authors of publication: Gamelas, Carla A.; Bandeira, Nuno A. G.; Pereira, Cláudia C L; Calhorda, Maria José; Herdtweck, Eberhardt; Machuqueiro, Miguel; Romão, Carlos C; Veiros, Luís F
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10513 - 10525
• a: 8.0141 ± 0.0001 Å
• b: 8.54 ± 0.0001 Å
• c: 25.5652 ± 0.0003 Å
• α: 90°
• β: 96.1375 ± 0.0003°
• γ: 90°
• Cell volume: 1739.66 ± 0.04 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• 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: 0.021
• Residual factor for significantly intense reflections: 0.0192
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No