Information card for entry 7044060

Structure parameters

• Formula: C18 H40 Cl4 Cu N2 O6
• Calculated formula: C18 H40 Cl4 Cu N2 O6
• SMILES: C1OCCOCCOCCOCCOCCOC1.[Cu](Cl)(Cl)([Cl-])[Cl-].[NH2+]1C(C[NH3+])CCCC1
• Title of publication: A room temperature reversible phase transition containing dielectric switch of a host-guest supramolecular metal-halide compound
• Authors of publication: Lu, Yang; Hua, Xiuni; Liao, Wei-Qiang; Gao, Jixing; Yin, Zi
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.181 ± 0.002 Å
• b: 10.829 ± 0.002 Å
• c: 25.409 ± 0.005 Å
• α: 92.34 ± 0.03°
• β: 90.89 ± 0.03°
• γ: 97.5 ± 0.03°
• Cell volume: 2774.4 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No