Information card for entry 4026672

Structure parameters

• Formula: C33.5 H41 Cl3 N2 O2
• Calculated formula: C33.5 H41 Cl3 N2 O2
• Title of publication: Oxidation of Annelated Diarylamines: Analysis of Reaction Pathways to Nitroxide Diradical and Spirocyclic Products
• Authors of publication: Andrzej Rajca; Kouichi Shiraishi; Przemysław J. Boratyński; Maren Pink; Makoto Miyasaka; Suchada Rajca
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8447 - 8457
• a: 24.92 ± 0.002 Å
• b: 13.8734 ± 0.0017 Å
• c: 19.672 ± 0.002 Å
• α: 90°
• β: 112.722 ± 0.004°
• γ: 90°
• Cell volume: 6273.3 ± 1.1 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 5
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.49595 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No