Information card for entry 4120308

Structure parameters

• Formula: C49 H77 Ir N2 P2
• Calculated formula: C49 H77 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)NCCCCCC
• 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: 16.5666 ± 0.0017 Å
• b: 11.056 ± 0.0011 Å
• c: 26.027 ± 0.003 Å
• α: 90°
• β: 104.511 ± 0.0015°
• γ: 90°
• Cell volume: 4615 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No