Information card for entry 7223106

Structure parameters

• Formula: C24 H22 N O
• Calculated formula: C24 H22 N O
• SMILES: c1(c2ccccc2cc2ccccc12)c1cc(ccc1)[N](=O)C(C)(C)C
• Title of publication: π-Topology and spin alignment in the photo-excited states of phenylanthracene-t-butylnitroxide radicals.
• Authors of publication: Teki, Yoshio; Miyamoto, Sadaharu; Koide, Kentaro
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 47
• Pages of publication: 31646 - 31652
• a: 17.6732 ± 0.0011 Å
• b: 7.1183 ± 0.0004 Å
• c: 29.6076 ± 0.0017 Å
• α: 90°
• β: 100.828 ± 0.002°
• γ: 90°
• Cell volume: 3658.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No