Information card for entry 4133130

Structure parameters

• Formula: C8 H6 Cl2 N2
• Calculated formula: C8 H6 Cl2 N2
• SMILES: Clc1cc2[nH]c(nc2cc1Cl)C
• Title of publication: Understanding the Behavior of the Above-Room-Temperature Molecular Ferroelectric 5,6-Dichloro-2-methylbenzimidazole Using Symmetry Adapted Distortion Mode Analysis.
• Authors of publication: Liu, Huiyu; Zhang, Weiguo; Halasyamani, P. Shiv; Stokes, Harold T.; Campbell, Branton J.; Evans, John S. O.; Evans, Ivana Radosavljevic
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13441 - 13448
• a: 13.9343 ± 0.0003 Å
• b: 5.64024 ± 0.00015 Å
• c: 10.3593 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 814.17 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for all reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0456
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No