Information card for entry 7060710

Structure parameters

• Formula: C70 H76 Cl2 Cu4 N4 O14
• Calculated formula: C70 H76 Cl2 Cu4 N4 O14
• SMILES: c1(cccc2c1O[Cu]134[N](=C2)[C@H](C[O]1[Cu]12([N](=Cc5cccc(c5[O]1[Cu]15Oc6c(cccc6C=[N]1[C@H](C[O]5[Cu]15([N]([C@@H](Cc6ccccc6)C[OH]5)=Cc5cccc(c5[O]41)[O]3C)[OH]C)Cc1ccccc1)OC)OC)[C@@H](Cc1ccccc1)C[OH]2)[OH]C)Cc1ccccc1)OC.ClCl
• Title of publication: Modulating the ferroelectric performance by altering halogen anions in the crystals of tetranuclear copper-clusters
• Authors of publication: Liu, Meiying; Liang, Jingjing; Liu, Zhiliang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 12091 - 12096
• a: 10.4998 ± 0.0019 Å
• b: 25.108 ± 0.005 Å
• c: 15.766 ± 0.003 Å
• α: 90°
• β: 109.173 ± 0.005°
• γ: 90°
• Cell volume: 3925.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1177
• Residual factor for significantly intense reflections: 0.1099
• Weighted residual factors for significantly intense reflections: 0.2856
• Weighted residual factors for all reflections included in the refinement: 0.2966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No