Information card for entry 1554030

Structure parameters

• Common name: Rubrene peroxide p-xylene monosolvate
• Formula: C46 H33 O2
• Calculated formula: C46 H33 O2
• Title of publication: Electron Density Analysis of the "O-O" Charge-Shift Bonding in Rubrene Endoperoxide.
• Authors of publication: Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2016
• Journal volume: 120
• Journal issue: 38
• Pages of publication: 7510 - 7518
• a: 11.1827 ± 0.0001 Å
• b: 21.6777 ± 0.0003 Å
• c: 13.4109 ± 0.0001 Å
• α: 90°
• β: 102.344 ± 0.001°
• γ: 90°
• Cell volume: 3175.85 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.41
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No