Information card for entry 7237605

Structure parameters

• Chemical name: (S)-2-hexyl-7-(2-phenylpropyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
• Formula: C29 H28 N2 O4
• Calculated formula: C29 H28 N2 O4
• Title of publication: Enantiopure versus racemic naphthalene diimide-based n-type organic semiconductors: effect on charge transport
• Authors of publication: Chen, Ming; Li, Jing; Jiao, Xuechen; Yang, Xiaochun; Wu, Wenting; McNeill, Christopher R.; Gao, Xike
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 2659
• a: 4.7639 ± 0.0013 Å
• b: 8.744 ± 0.002 Å
• c: 14.31 ± 0.007 Å
• α: 90.45 ± 0.05°
• β: 93.46 ± 0.03°
• γ: 96.76 ± 0.03°
• Cell volume: 590.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No