Information card for entry 4035466

Structure parameters

• Formula: C34 H18
• Calculated formula: C34 H18
• SMILES: c1ccc2c(c1)c1c3c4c5c(c1)cc1c6c(cccc6)c6c1c5c1c4c(c(c23)C)ccc1c6C
• 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: 26.3604 ± 0.0004 Å
• b: 9.2591 ± 0.0002 Å
• c: 8.1138 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1980.36 ± 0.06 ų
• Cell temperature: 100.01 ± 0.16 K
• Ambient diffraction temperature: 100.01 ± 0.16 K
• Number of distinct elements: 2
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No