Information card for entry 7116970

Structure parameters

• Formula: C66.15 H56.83 Cl0.45
• Calculated formula: C66.15 H56.835 Cl0.45
• 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: 9.3755 ± 0.0006 Å
• b: 26.1158 ± 0.0014 Å
• c: 20.0039 ± 0.0014 Å
• α: 90°
• β: 101.625 ± 0.002°
• γ: 90°
• Cell volume: 4797.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No