Information card for entry 1554029

Structure parameters

• Formula: C46 H35
• Calculated formula: C46 H35
• SMILES: C1(C(=C(C1=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1.Cc1ccc(cc1)C
• 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: 10.9977 ± 0.0008 Å
• b: 12.7275 ± 0.001 Å
• c: 25.4982 ± 0.0019 Å
• α: 76.418 ± 0.003°
• β: 88.985 ± 0.003°
• γ: 66.708 ± 0.002°
• Cell volume: 3175.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.56086 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No