Information card for entry 4120311

Structure parameters

• Formula: C49 H79 Ir N2 P2
• Calculated formula: C49 H79 Ir N2 P2
• SMILES: [Ir]12([P](=Cc3[n]2c(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)N.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: 13.075 ± 0.002 Å
• b: 14.453 ± 0.003 Å
• c: 14.685 ± 0.002 Å
• α: 105.283 ± 0.0017°
• β: 97.614 ± 0.0009°
• γ: 112.598 ± 0.0017°
• Cell volume: 2384.7 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No