Information card for entry 7206749

Structure parameters

• Formula: C20 H17 Cl N2 O4
• Calculated formula: C20 H17 Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[nH]1c2c([n+](c1c1ccccc1)Cc1ccccc1)cccc2
• 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: 5.7108 ± 0.0017 Å
• b: 9.011 ± 0.003 Å
• c: 9.451 ± 0.003 Å
• α: 70.55 ± 0.003°
• β: 81.022 ± 0.004°
• γ: 85.818 ± 0.003°
• Cell volume: 452.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No