Information card for entry 7109469

Structure parameters

• Formula: C58 H36
• Calculated formula: C58 H36
• SMILES: c12c(cccc2)c2ccccc2c2c(c3c(c(c12)c1ccccc1)c(c1c2ccccc2c2ccccc2c1c3c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: One-pot synthesis of sterically congested large aromatic hydrocarbons via 1,4-diphenyl-2,3-triphenylyne
• Authors of publication: Diego Rodriguez-Lojo; Dolores Perez; Diego Pena; Enrique Guitian
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6274
• a: 12.6924 ± 0.0009 Å
• b: 21.4857 ± 0.0015 Å
• c: 14.4763 ± 0.0009 Å
• α: 90°
• β: 108.105 ± 0.004°
• γ: 90°
• Cell volume: 3752.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0904
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No