Information card for entry 4060810

Structure parameters

• Formula: C53 H47 Cl2 F6 Ir N P3
• Calculated formula: C45.5 H42.5 Cl F5 Ir0.5 N0.5 P2.5
• Title of publication: Interplay of Weak Interactions: An Iridium(III) System with an Agostic tert-Butyl but a Nonagostic Isopropyl Group
• Authors of publication: Clot, Eric; Eisenstein, Odile; Dubé, Tiffany; Faller, Jack W.; Crabtree, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 3
• Pages of publication: 575 - 580
• a: 20.3262 ± 0.0004 Å
• b: 15.3816 ± 0.0003 Å
• c: 15.2066 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4754.3 ± 0.1 ų
• Cell temperature: 183.2 K
• Ambient diffraction temperature: 183.2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0608
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections: 3.317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No