Information card for entry 4022285

Structure parameters

• Formula: C36 H47 N2 O4
• Calculated formula: C34 H47 N2 O4
• SMILES: O(c1ccc(c2ccc(C#N)cc2)cc1)CCCCCCCCCCCOC(=O)C1CC([N](=O)C(C1)(C)C)(C)C
• 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: 5.7679 ± 0.001 Å
• b: 14.891 ± 0.003 Å
• c: 18.637 ± 0.003 Å
• α: 84.86 ± 0.003°
• β: 84.664 ± 0.003°
• γ: 85.737 ± 0.003°
• Cell volume: 1583.9 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1288
• Residual factor for significantly intense reflections: 0.119
• Weighted residual factors for all reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections: 6.422
• Goodness-of-fit parameter for all reflections included in the refinement: 4.12
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No