Information card for entry 4104758

Structure parameters

• Chemical name: triindeno[1,2,3-bc:1',2',3'-ef:1'',2'',3''-kl]corannulene
• Formula: C38 H16
• Calculated formula: C38 H16
• SMILES: c12c3c4cc5c1c1c6c2c(cc3c2c4cccc2)cc2c6c(c3c1c(c5)c1c3cccc1)c1c2cccc1
• Title of publication: Aromatic π-Systems More Curved Than C60. The Complete Family of All Indenocorannulenes Synthesized by Iterative Microwave-Assisted Intramolecular Arylations
• Authors of publication: Brian D. Steinberg; Edward A. Jackson; Alexander S. Filatov; Atsushi Wakamiya; Marina A. Petrukhina; Lawrence T. Scott
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10537 - 10545
• a: 17.238 ± 0.002 Å
• b: 14.184 ± 0.002 Å
• c: 4.1973 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1026.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 31
• Hermann-Mauguin space group symbol: P m n 21
• Hall space group symbol: P 2ac -2
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No