Information card for entry 7116967

Structure parameters

• Formula: C18 H10 O2
• Calculated formula: C18 H10 O2
• SMILES: c12C(=O)C=CC(=O)c1c1ccccc1c1ccccc21
• 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: 5.2561 ± 0.0011 Å
• b: 9.121 ± 0.002 Å
• c: 24.027 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1151.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No