Information card for entry 7116972

Structure parameters

• Formula: C68 H54 Cl4
• Calculated formula: C68 H54 Cl4
• 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: 47.051 ± 0.002 Å
• b: 9.3095 ± 0.0005 Å
• c: 27.9099 ± 0.0013 Å
• α: 90°
• β: 125.063 ± 0.002°
• γ: 90°
• Cell volume: 10006.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No