Information card for entry 1567979

Structure parameters

• Formula: C42 H84 P2
• Calculated formula: C42 H84 P2
• SMILES: C1CCCCCCCCCCCCCP2CCCCCCCCCCCCCCP1CCCCCCCCCCCCCC2
• Title of publication: Syntheses, homeomorphic and configurational isomerizations, and structures of macrocyclic aliphatic dibridgehead diphosphines; molecules that turn themselves inside out
• Authors of publication: Zhu, Yun; Stollenz, Michael; Zarcone, Samuel R.; Kharel, Sugam; Joshi, Hemant; Bhuvanesh, Nattamai; Reibenspies, Joseph H.; Gladysz, John A.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.1903 ± 0.0019 Å
• b: 9.1903 ± 0.0019 Å
• c: 89.58 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6552 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 3
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No