Information card for entry 4000785

Structure parameters

• Common name: rubrene endoperoxide dioxane solvate
• Chemical name: 5,6,11,12-tetraphenyl-5,6-epidioxytetracene dioxane solvate
• Formula: C50 H44 O6
• Calculated formula: C50 H44 O6
• SMILES: O1CCOCC1.O1CCOCC1.c1ccc(cc1)c1c2ccccc2c(c2c1[C@]1(OO[C@]2(c2ccccc2)c2c1cccc2)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: 7.6249 ± 0.0006 Å
• b: 11.1636 ± 0.0009 Å
• c: 22.6554 ± 0.0019 Å
• α: 101.703 ± 0.001°
• β: 94.307 ± 0.001°
• γ: 97.867 ± 0.001°
• Cell volume: 1860 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No