Information card for entry 7016701

Structure parameters

• Formula: C14 H13.37 B F4 Mo O2.185 S3
• Calculated formula: C14 H13.37 B F4 Mo O2.185 S3
• 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: 7.584 ± 0.0001 Å
• b: 9.8657 ± 0.0002 Å
• c: 12.4253 ± 0.0002 Å
• α: 96.8789 ± 0.0008°
• β: 102.595 ± 0.0007°
• γ: 98.2379 ± 0.0008°
• Cell volume: 886.9 ± 0.03 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.0429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No