Information card for entry 4120310

Structure parameters

• Formula: C50 H76 Ir N O P2
• Calculated formula: C50 H76 Ir N O P2
• SMILES: [Ir]12([P](=Cc3n2c(=C[P]21c1c(cc(cc1C(C2)(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)C#[O].CCCCCC
• Title of publication: Facile N-H Bond Cleavage of Ammonia by an Iridium Complex Bearing a Noninnocent PNP-Pincer Type Phosphaalkene Ligand
• Authors of publication: Yung-Hung Chang; Yumiko Nakajima; Hiromasa Tanaka; Kazunari Yoshizawa; Fumiyuki Ozawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11791 - 11794
• a: 13.213 ± 0.005 Å
• b: 14.526 ± 0.006 Å
• c: 14.757 ± 0.006 Å
• α: 105.061 ± 0.002°
• β: 98.416 ± 0.005°
• γ: 112.588 ± 0.004°
• Cell volume: 2427.1 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0915
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No