Information card for entry 4000784

Structure parameters

• Common name: rubrene endoperoxide anisole solvate
• Chemical name: 5,6,11,12-tetraphenyl-5,6-epidioxytetracene anisole solvate
• Formula: C45.5 H32 O2.5
• Calculated formula: C42 H28 O2
• SMILES: O1O[C@]2(c3c([C@@]1(c1ccccc21)c1ccccc1)c(c1ccccc1c3c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Oxidation Dynamics of Epitaxial Rubrene Ultrathin Films
• Authors of publication: Fumagalli, Enrico; Raimondo, Luisa; Silvestri, Leonardo; Moret, Massimo; Sassella, Adele; Campione, Marcello
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 13
• Pages of publication: 3246
• a: 11.2592 ± 0.0009 Å
• b: 21.3322 ± 0.0017 Å
• c: 13.6198 ± 0.0011 Å
• α: 90°
• β: 101.797 ± 0.001°
• γ: 90°
• Cell volume: 3202.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.097
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No