Information card for entry 7211292

Structure parameters

• Formula: C50 H46 N4 O2
• Calculated formula: C50 H46 N4 O2
• SMILES: O([C@]1(C(=NC(=N1)c1ccccc1C(C)(C)C)c1ccccc1)c1ccccc1)O[C@@]1(C(=NC(=N1)c1ccccc1C(C)(C)C)c1ccccc1)c1ccccc1
• Title of publication: The formation of peroxide degradation products of photochromic triphenylimidazolyl radical-dimers.
• Authors of publication: Edkins, Robert M.; Probert, Michael R.; Fucke, Katharina; Robertson, Craig M.; Howard, Judith A. K.; Beeby, Andrew
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 7848 - 7853
• a: 8.8877 ± 0.0001 Å
• b: 23.4338 ± 0.0004 Å
• c: 10.4997 ± 0.0002 Å
• α: 90°
• β: 114.417 ± 0.0003°
• γ: 90°
• Cell volume: 1991.21 ± 0.06 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54188 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No