Information card for entry 4035465

Structure parameters

• Formula: C35.75 H20
• Calculated formula: C35.75 H20
• SMILES: c12c3c(c4c5c6c7c(c(c8c(c7ccc6cc4)c4c(cccc4)C8)cc2)c15)c1c(C3)cccc1.c1c(cccc1)C
• Title of publication: 1,2,3- versus 1,2-Indeno Ring Fusions Influence Structure Property and Chirality of Corannulene Bowls.
• Authors of publication: Liu, Shi; Roch, Loïc M; Allemann, Oliver; Xu, Jun; Vanthuyne, Nicolas; Baldridge, Kim K.; Siegel, Jay S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3979 - 3986
• a: 7.3866 ± 0.0003 Å
• b: 17.1147 ± 0.0006 Å
• c: 17.5278 ± 0.0005 Å
• α: 79.631 ± 0.003°
• β: 83.64 ± 0.003°
• γ: 89.884 ± 0.003°
• Cell volume: 2165.89 ± 0.13 ų
• Cell temperature: 99.99 ± 0.13 K
• Ambient diffraction temperature: 99.99 ± 0.13 K
• Number of distinct elements: 2
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No