Information card for entry 7046122

Structure parameters

• Formula: C55 H41 B F23.71 Ir S2 Si
• Calculated formula: C55 H41 B F23.707 Ir S2 Si
• Title of publication: Alkene-alkyl interconversion: an experimental and computational study of the olefin insertion and β-hydride elimination processes.
• Authors of publication: Azpeitia, S.; Prieto, U.; San Sebastián, E; Rodríguez-Diéguez, A; Garralda, M. A.; Huertos, M. A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 19
• Pages of publication: 6808 - 6818
• a: 12.2683 ± 0.0005 Å
• b: 12.4775 ± 0.0005 Å
• c: 19.1517 ± 0.0009 Å
• α: 73.97 ± 0.002°
• β: 89.285 ± 0.002°
• γ: 81.529 ± 0.002°
• Cell volume: 2785.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1023
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.232
• Weighted residual factors for all reflections included in the refinement: 0.2467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No