Information card for entry 7206748

Structure parameters

• Formula: C20 H17 N3 O3
• Calculated formula: C20 H17 N3 O3
• SMILES: O=N(=O)[O-].n1(Cc2ccccc2)c([nH+]c2ccccc12)c1ccccc1
• Title of publication: Nonlinear optical and ferroelectric materials based on 1-benzyl-2-phenyl-1H-benzimidazole salts
• Authors of publication: Wang, Yong-Tao; Tang, Gui-Mei; He, Chao; Yan, Shi-Chen; Hao, Qi-Chao; Chen, Long; Long, Xi-Fa; Li, Tian-Duo; Ng, Seik Weng
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6365
• a: 5.707 ± 0.003 Å
• b: 8.886 ± 0.005 Å
• c: 9.503 ± 0.005 Å
• α: 71.733 ± 0.005°
• β: 79.378 ± 0.009°
• γ: 84.199 ± 0.009°
• Cell volume: 449.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1234
• Residual factor for significantly intense reflections: 0.0849
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No