Information card for entry 4085860

Structure parameters

• Formula: C51 H75 Ir K N3 O P2
• Calculated formula: C51 H75 Ir K N3 O P2
• Title of publication: C‒H Bond Cleavage of Acetonitrile by Iridium Complexes Bearing PNP-Pincer-Type Phosphaalkene Ligands
• Authors of publication: Chang, Yung-Hung; Takeuchi, Katsuhiko; Wakioka, Masayuki; Ozawa, Fumiyuki
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1957
• a: 15.021 ± 0.013 Å
• b: 16.507 ± 0.015 Å
• c: 20.16 ± 0.02 Å
• α: 90 ± 0.008°
• β: 96.747 ± 0.009°
• γ: 90 ± 0.008°
• Cell volume: 4964 ± 8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No