Information card for entry 7125799

Structure parameters

• Formula: C42 H64 Br2 P2
• Calculated formula: C42 H64 Br2 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: 15.4258 ± 0.0011 Å
• b: 10.0015 ± 0.0008 Å
• c: 26.8115 ± 0.0018 Å
• α: 90°
• β: 93.829 ± 0.002°
• γ: 90°
• Cell volume: 4127.3 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1525
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No