Information card for entry 4087840

Structure parameters

• Formula: C25 H24 Cl Ir N6 O P2
• Calculated formula: C25 H24 Cl Ir N6 O P2
• SMILES: [Ir](Cl)([P](n1cccc1)(n1cccc1)n1cccc1)([P](n1cccc1)(n1cccc1)n1cccc1)C#[O]
• Title of publication: Catalyst Design of Vaska-Type Iridium Complexes for Highly Efficient Synthesis of π-Conjugated Enamines
• Authors of publication: Tahara, Atsushi; Miyamoto, Yasumitsu; Aoto, Ryuta; Shigeta, Keisuke; Une, Yuta; Sunada, Yusuke; Motoyama, Yukihiro; Nagashima, Hideo
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 4895
• a: 10.1912 ± 0.0007 Å
• b: 23.0093 ± 0.0015 Å
• c: 12 ± 0.0008 Å
• α: 90°
• β: 110.805 ± 0.0011°
• γ: 90°
• Cell volume: 2630.4 ± 0.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.359
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No