Information card for entry 4126142

Structure parameters

• Chemical name: ddd
• Formula: C28 H22
• Calculated formula: C28 H22
• SMILES: c12ccccc1cc1ccccc1c2/C=C/C(C)c1ccc2cccccc12
• Title of publication: α-Dicationic Chelating Phosphines: Synthesis and Application to the Hydroarylation of Dienes.
• Authors of publication: Gu, Lianghu; Wolf, Lawrence M.; Zieliński, Adam; Thiel, Walter; Alcarazo, Manuel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 13
• Pages of publication: 4948 - 4953
• a: 27.455 ± 0.002 Å
• b: 8.9353 ± 0.0007 Å
• c: 19.0572 ± 0.0014 Å
• α: 90°
• β: 125.169 ± 0.002°
• γ: 90°
• Cell volume: 3821.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No