Information card for entry 7211770

Structure parameters

• Formula: C42 H28
• Calculated formula: C42 H28
• SMILES: c1ccccc1c1c2c(c(c3ccccc3)c3c(c2c2ccccc2)cccc3)c(c2ccccc2)c2ccccc12
• Title of publication: Rubrene micro-crystals from solution routes: their crystallography, morphology and optical properties
• Authors of publication: Huang, Liwei; Liao, Qing; Shi, Qiang; Fu, Hongbing; Ma, Jinshi; Yao, Jiannian
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 159
• a: 8.7397 ± 0.0017 Å
• b: 10.125 ± 0.002 Å
• c: 15.635 ± 0.003 Å
• α: 90°
• β: 90.98 ± 0.03°
• γ: 90°
• Cell volume: 1383.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0532
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No