Information card for entry 7223249

Structure parameters

• Chemical name: 1, 3-Bis(2-diphenylphosphino-3-methylimidazolyl)benzene
• Formula: C36 H28 N4 P2
• Calculated formula: C36 H28 N4 P2
• SMILES: P(c1ccccc1)(c1ccccc1)c1nccn1c1cc(n2c(P(c3ccccc3)c3ccccc3)ncc2)ccc1
• Title of publication: Co-catalysis of a bi-functional ligand containing phosphine and Lewis acidic phosphonium for hydroformylation‒acetalization of olefins
• Authors of publication: Li, Yong-Qi; Wang, Peng; Liu, Huan; Lu, Yong; Zhao, Xiao-Li; Liu, Ye
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 6
• Pages of publication: 1798
• a: 8.8542 ± 0.0003 Å
• b: 12.9976 ± 0.0004 Å
• c: 14.0901 ± 0.0005 Å
• α: 100.076 ± 0.001°
• β: 90.969 ± 0.001°
• γ: 92.406 ± 0.001°
• Cell volume: 1594.63 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No