Information card for entry 4022284

Structure parameters

• Formula: C27 H35 N2 O4
• Calculated formula: C27 H35 N2 O4
• SMILES: O=C(Oc1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)c1ccc(CCCCCCC)cc1
• Title of publication: Novel Radical Compounds Bearing Mesogenic Cores with Long Alkyl Substituents
• Authors of publication: Shin'ichi Nakatsuji; Hiroshi Ikemoto; Hiroki Akutsu; Jun-ichi Yamada; Akira Mori
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1708 - 1714
• a: 12.2008 ± 0.0007 Å
• b: 9.3379 ± 0.0007 Å
• c: 22.958 ± 0.001 Å
• α: 90°
• β: 104.115 ± 0.005°
• γ: 90°
• Cell volume: 2536.7 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0674
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections: 3.567
• Goodness-of-fit parameter for all reflections included in the refinement: 3.57
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No