Information card for entry 4072309

Structure parameters

• Formula: C38 H34 O2 P2
• Calculated formula: C38 H34 O2 P2
• SMILES: P(=O)(c1c(c2CCCCc2c(c1C#CP(=O)(c1ccccc1)c1ccccc1)C)C)(c1ccccc1)c1ccccc1
• Title of publication: Highly Enantioselective Synthesis of Pseudo-C2-Symmetric Axially Chiral Biaryl Diphosphines via Rhodium-Catalyzed Double [2 + 2 + 2] Cycloaddition
• Authors of publication: Doherty, Simon; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 4837
• a: 12.7759 ± 0.0014 Å
• b: 15.4131 ± 0.0017 Å
• c: 16.196 ± 0.0018 Å
• α: 90°
• β: 112.371 ± 0.002°
• γ: 90°
• Cell volume: 2949.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No