Information card for entry 7206750

Structure parameters

• Formula: C20 H19 Cl N2 O
• Calculated formula: C20 H19 Cl N2 O
• SMILES: O.[Cl-].n1(c2ccccc2[nH+]c1c1ccccc1)Cc1ccccc1
• 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: 5.441 ± 0.004 Å
• b: 8.892 ± 0.006 Å
• c: 9.554 ± 0.007 Å
• α: 74.542 ± 0.008°
• β: 82.346 ± 0.008°
• γ: 76.224 ± 0.008°
• Cell volume: 431.5 ± 0.5 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: 0.0348
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No