Information card for entry 4516530

Structure parameters

• Common name: Coronene
• Formula: C24 H12
• Calculated formula: C24 H12
• SMILES: c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
• Title of publication: Crystal Growth, Dynamic and Charge Transfer Properties of New Coronene Charge Transfer Complexes
• Authors of publication: Kataeva, Olga; Khrizanforov, Mikhail; Budnikova, Yulia; Islamov, Daut; Burganov, Timur; Vandyukov, Alexander; Lyssenko, Konstantin; Mahns, Benjamin; Nohr, Markus; Hampel, Silke; Knupfer, Martin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 331
• a: 10.0086 ± 0.0004 Å
• b: 4.6651 ± 0.0002 Å
• c: 15.5437 ± 0.0006 Å
• α: 90°
• β: 106.576 ± 0.003°
• γ: 90°
• Cell volume: 695.59 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No