Information card for entry 1554446

Structure parameters

• Formula: C31 H44 N3 P2 Rh
• Calculated formula: C31 H44 N3 P2 Rh
• SMILES: c1cc2[n]3c(c1)N[P]([Rh]3([P](C1CCCC1)(N2)C1CCCC1)c1ccccc1)(C1CCCC1)C1CCCC1
• Title of publication: Selective carbonylation of benzene to benzaldehyde using a phosphorus‒nitrogen PN3P‒rhodium(i) complex
• Authors of publication: Zhou, Chunhui; Hu, Jinsong; Wang, Yuan; Yao, Changguang; Chakraborty, Priyanka; Li, Huaifeng; Guan, Chao; Huang, Mei-Hui; Huang, Kuo-Wei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 721
• a: 10.9778 ± 0.0007 Å
• b: 16.148 ± 0.001 Å
• c: 17.5888 ± 0.0011 Å
• α: 90°
• β: 106.231 ± 0.0016°
• γ: 90°
• Cell volume: 2993.7 ± 0.3 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No