Information card for entry 4517712

Structure parameters

• Formula: C21 H36 Ir N O2 P2
• Calculated formula: C21 H36 Ir N O2 P2
• SMILES: [Ir]12([P](Oc3c2c(N([P]1(C(C)C)C(C)C)CC)ccc3)(C(C)C)C(C)C)C#[O]
• Title of publication: N-Bridged Pincer Iridium Complexes for Highly Efficient Alkane Dehydrogenation and the Relevant Linker Effects
• Authors of publication: Zhang, Xin; Wu, Song-Bai; Leng, Xuebing; Chung, Lung Wa; Liu, Guixia; Huang, Zheng
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 6475 - 6487
• a: 36.27 ± 0.002 Å
• b: 7.8548 ± 0.0004 Å
• c: 36.2929 ± 0.0017 Å
• α: 90°
• β: 113.602 ± 0.003°
• γ: 90°
• Cell volume: 9474.7 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170.01 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1439
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No