Information card for entry 1554028

Structure parameters

• Formula: C50 H38
• Calculated formula: C50 H38
• 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: 25.335 ± 0.005 Å
• b: 25.335 ± 0.005 Å
• c: 9.7336 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5410.6 ± 1.7 ų
• Cell temperature: 100 ± 1.2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No