Information card for entry 7116971

Structure parameters

• Formula: C62 H36
• Calculated formula: C62 H36
• Title of publication: Tetrabenzocircumpyrene: a nanographene fragment with an embedded peripentacene core
• Authors of publication: Ruth Dorel; Carlos Manzano; Maricarmen Grisoli; We-Hyo Soe; Christian Joachim; Antonio M. Echavarren
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6932
• a: 10.1459 ± 0.0004 Å
• b: 14.0677 ± 0.0006 Å
• c: 15.4819 ± 0.0007 Å
• α: 66.782 ± 0.001°
• β: 77.518 ± 0.002°
• γ: 85.704 ± 0.002°
• Cell volume: 1982.63 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No