Information card for entry 4022732

Structure parameters

• Formula: C33 H48 N3 O4
• Calculated formula: C33 H48 N3 O4
• SMILES: O(c1ccc(N=Nc2ccccc2)cc1)CCCCCCCCCCCOC(=O)C1CC([N](=O)C(C1)(C)C)(C)C
• Title of publication: Azobenzene Derivatives Carrying a Nitroxide Radical
• Authors of publication: Shin'ichi Nakatsuji; Masahiro Fujino; Satoko Hasegawa; Hiroki Akutsu; Jun-ichi Yamada; Vladimir S. Gurman; Andrey Kh.Vorobiev
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2021 - 2029
• a: 5.973 ± 0.006 Å
• b: 42.691 ± 0.009 Å
• c: 12.856 ± 0.007 Å
• α: 90°
• β: 100.52 ± 0.07°
• γ: 90°
• Cell volume: 3223 ± 3 ų
• Cell temperature: 303.2 K
• Ambient diffraction temperature: 303.2 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: 0.0611
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections: 1.957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.96
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoK'a
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No