Information card for entry 7115594

Structure parameters

• Formula: C68 H66 B F24 Ir N P
• Calculated formula: C68 H66 B F24 Ir N P
• Title of publication: An air-stable cationic iridium hydride as a highly active and general catalyst for the isomerization of terminal epoxides
• Authors of publication: Nicolas Humbert; Devendra J. Vyas; Celine Besnard; Clement Mazet
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10592
• a: 13.42933 ± 0.0001 Å
• b: 18.87158 ± 0.00014 Å
• c: 27.7213 ± 0.0002 Å
• α: 77.2224 ± 0.0006°
• β: 88.4024 ± 0.0006°
• γ: 77.9371 ± 0.0006°
• Cell volume: 6698.97 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 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: 0.0624
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1641
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No