Information card for entry 7043653

Structure parameters

• Formula: C6 H22 Cl5 Cu N3 O2
• Calculated formula: C6 H22 Cl5 Cu N3 O2
• SMILES: C1C[NH2+]CC[NH+]1CC[NH3+].[Cl-][Cu](Cl)(Cl)([Cl-])[Cl-].O.O
• Title of publication: Sequential dielectric phase transitions induced by the vibrations of water molecules in an organic-inorganic hybrid halide (N-(2-ammoniumethyl)piperazinium) CuCl5·2H2O
• Authors of publication: Wang, Zhongxia; Lu, Yang; Zafar, Zainab; Liu, Yu-Ling; Chen, Hai-Peng; Ge, Jia-Zhen
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.538 ± 0.004 Å
• b: 9.165 ± 0.004 Å
• c: 17.786 ± 0.008 Å
• α: 90°
• β: 97.736 ± 0.006°
• γ: 90°
• Cell volume: 1540.6 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0938
• 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