Information card for entry 4101685

Structure parameters

• Formula: C5 H13 Cl3 N2 Zn
• Calculated formula: C5 H13 Cl3 N2 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[NH]1CC[NH2][C@H](C1)C
• Title of publication: Hydrogen-bonded ferroelectrics based on metal-organic coordination.
• Authors of publication: Ye, Heng-Yun; Fu, Da-Wei; Zhang, Yi; Zhang, Wen; Xiong, Ren-Gen; Huang, Songping D
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 1
• Pages of publication: 42 - 43
• a: 7.0385 ± 0.0014 Å
• b: 8.1172 ± 0.0016 Å
• c: 9.754 ± 0.002 Å
• α: 90°
• β: 105.06 ± 0.03°
• γ: 90°
• Cell volume: 538.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No