Information card for entry 4517717

Structure parameters

• Formula: C20 H34 Ir N O P2 S
• Calculated formula: C20 H34 Ir N O P2 S
• SMILES: [Ir]12([P](Sc3c2c(N([P]1(C(C)C)C(C)C)C)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: 8.1801 ± 0.0006 Å
• b: 17.6065 ± 0.0014 Å
• c: 17.9383 ± 0.0014 Å
• α: 62.959 ± 0.003°
• β: 83.152 ± 0.004°
• γ: 82.77 ± 0.004°
• Cell volume: 2277.2 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No