Information card for entry 2234279

Structure parameters

• Common name: Rubrene endoperoxide acetone monosolvate
• Chemical name: 1,3,10,12-tetraphenyl-19,20- dioxapentacyclo[10.6.2.0^2,11^.0^4,9^.0^13,18^]icosa- 2(11),3,5,7,9,13,15,17-octaene acetone monosolvate
• Formula: C45 H34 O3
• Calculated formula: C45 H34 O3
• SMILES: O1O[C@@]2(c3ccccc3[C@]1(c1c(c3ccccc3c(c21)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: Rubrene endoperoxide acetone monosolvate
• Authors of publication: Shinashi, Kiyoaki; Uchida, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o995 - o996
• a: 11.1592 ± 0.0006 Å
• b: 21.2248 ± 0.0011 Å
• c: 13.6121 ± 0.0007 Å
• α: 90°
• β: 103.113 ± 0.001°
• γ: 90°
• Cell volume: 3140 ± 0.3 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0798
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes