Information card for entry 7150695

Structure parameters

• Chemical name: [dicyclohexyl[11-(2,6-dimethoxyphenyl)tricyclo [8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl]phosphine oxide
• Formula: C36 H45 O3 P
• Calculated formula: C36 H45 O3 P
• SMILES: P(=O)(c1c2CCc3cc(c(CCc(c1)cc2)cc3)c1c(OC)cccc1OC)(C1CCCCC1)C1CCCCC1
• Title of publication: [2.2]Paracyclophane-based monophosphine ligand for palladium-catalyzed cross-coupling reactions of aryl chlorides
• Authors of publication: Ruan, Jiwu; Shearer, Lee; Mo, Jun; Bacsa, John; Zanotti-Gerosa, Antonio; Hancock, Fred; Wu, Xiaofeng; Xiao, Jianliang
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 16
• Pages of publication: 3236 - 3242
• a: 9.4191 ± 0.0011 Å
• b: 20.304 ± 0.003 Å
• c: 15.4161 ± 0.0018 Å
• α: 90°
• β: 97.671 ± 0.002°
• γ: 90°
• Cell volume: 2921.9 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No