Information card for entry 1505640

Structure parameters

• Formula: C44.5 H40.5 Cl1.5 P2
• Calculated formula: C44.5 H40.5 Cl1.5 P2
• SMILES: c1ccc(cc1)P(c1cc2CCCCc2cc1c1cc2CCCCc2cc1P(c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Rhodium-catalyzed double [2 + 2 + 2] cycloaddition of 1,4-bis(diphenylphosphinoyl)buta-1,3-diyne with tethered diynes: a modular, highly versatile single-pot synthesis of NU-BIPHEP biaryl diphosphines.
• Authors of publication: Doherty, Simon; Knight, Julian G.; Smyth, Catherine H.; Harrington, Ross W.; Clegg, William
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 4925 - 4928
• a: 10.4452 ± 0.0009 Å
• b: 26.656 ± 0.002 Å
• c: 26.723 ± 0.002 Å
• α: 90°
• β: 95.279 ± 0.001°
• γ: 90°
• Cell volume: 7408.9 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No