Information card for entry 4080548

Structure parameters

• Formula: C51 H83 Cl Ir N O2 P2
• Calculated formula: C51 H83 Cl Ir N O2 P2
• SMILES: [Ir]12([P](=Cc3[n]2c(C=[P]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)ccc3)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)Cl.CCOCC.CCOCC
• Title of publication: A Bis(phosphaethenyl)pyridine Complex of Iridium(I): Synthesis and Catalytic Application toN-Alkylation of Amines with Alcohols
• Authors of publication: Chang, Yung-Hung; Nakajima, Yumiko; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2210
• a: 16.799 ± 0.002 Å
• b: 18.206 ± 0.003 Å
• c: 33.473 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10237 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No