Information card for entry 7125801

Structure parameters

• Formula: C44 H70 P2
• Calculated formula: C44 H70 P2
• Title of publication: Diels-Alder reactions of 1-phosphabutadienes: a highly selective route to P[double bond, length as m-dash]C-substituted phosphacyclohexenes.
• Authors of publication: Ohtsuki, Kazuaki; Walsgrove, Henry T. G.; Hayashi, Yoshihiro; Kawauchi, Susumu; Patrick, Brian O.; Gates, Derek P.; Ito, Shigekazu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 774 - 777
• a: 20.2458 ± 0.0006 Å
• b: 10.192 ± 0.0003 Å
• c: 39.8543 ± 0.0011 Å
• α: 90°
• β: 95.509 ± 0.001°
• γ: 90°
• Cell volume: 8185.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No