Information card for entry 7032549

Structure parameters

• Formula: C37.83 H53 Ir O P2
• Calculated formula: C37.8335 H53.0004 Ir O P2
• Title of publication: Addition of C-C and C-H bonds by pincer-iridium complexes: a combined experimental and computational study.
• Authors of publication: Laviska, David A.; Guan, Changjian; Emge, Thomas J.; Wilklow-Marnell, Miles; Brennessel, William W.; Jones, William D.; Krogh-Jespersen, Karsten; Goldman, Alan S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16354 - 16365
• a: 29.294 ± 0.007 Å
• b: 29.294 ± 0.007 Å
• c: 21.131 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15704 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No