Information card for entry 4109687

Structure parameters

• Formula: C42 H53 Cl N O2 P
• Calculated formula: C42 H53 Cl N O2 P
• SMILES: [Cl-].P(c1cc(OC)cc(OCc2ccccc2)c1c1c([NH+](C)C)cccc1c1c(cccc1C)C)(C1CCCCC1)C1CCCCC1
• Title of publication: Synthesis of Tetra-ortho-substituted, Phosphorus-Containing and Carbonyl-Containing Biaryls Utilizing a Diels-Alder Approach
• Authors of publication: Bradley O. Ashburn; Rich G. Carter; Lev N. Zakharov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 9109 - 9116
• a: 13.837 ± 0.003 Å
• b: 17.027 ± 0.004 Å
• c: 19.476 ± 0.004 Å
• α: 74.472 ± 0.004°
• β: 77.403 ± 0.004°
• γ: 80.086 ± 0.004°
• Cell volume: 4283 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No