Information card for entry 7116969

Structure parameters

• Formula: C78 H81.4
• Calculated formula: C78 H81.4
• 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: 7.6054 ± 0.0002 Å
• b: 18.7609 ± 0.0006 Å
• c: 21.2252 ± 0.0008 Å
• α: 72.252 ± 0.002°
• β: 84.027 ± 0.002°
• γ: 87.9 ± 0.002°
• Cell volume: 2868.66 ± 0.16 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: 0.1053
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No