Information card for entry 4517715

Structure parameters

• Formula: C23 H43 Cl Ir N O P2
• Calculated formula: C23 H43 Cl Ir N O P2
• SMILES: [IrH]12(Cl)[P](Oc3c2c(N([P]1(C(C)(C)C)C(C)(C)C)C)ccc3)(C(C)(C)C)C(C)(C)C
• 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: 31.9259 ± 0.0006 Å
• b: 7.9828 ± 0.0002 Å
• c: 20.1715 ± 0.0004 Å
• α: 90°
• β: 100.614 ± 0.001°
• γ: 90°
• Cell volume: 5052.91 ± 0.19 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 7
• 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: 0.0258
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No