Information card for entry 4314827

Structure parameters

• Formula: C66 H66 N5 Na Ni2 O10 S
• Calculated formula: C66 H66 N5 Na Ni2 O10 S
• SMILES: C[O]1c2c3c(C=[N]4[C@H]([C@H](c5ccccc5)[N]5=Cc6cccc7c6[O]6[Na]89%101([O]3[Ni]456)([O]7C)[O]1c3c(cccc3C=[N]3[C@H]([C@H](c4ccccc4)[N]4=Cc5cccc(c5[O]8[Ni]134)[O]%10C)c1ccccc1)[O]9C)c1ccccc1)ccc2.C(#N)[S-].CCOCC.CO
• Title of publication: Ionic Ferroelectrics Based on Nickel Schiff Base Complexes
• Authors of publication: Yan Sui; Dong-Ping Li; Cheng-Hui Li; Xin-Hui Zhou; Tao Wu; Xiao-Zeng You
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1286 - 1288
• a: 9.729 ± 0.005 Å
• b: 17.13 ± 0.008 Å
• c: 18.095 ± 0.009 Å
• α: 90°
• β: 91.143 ± 0.007°
• γ: 90°
• Cell volume: 3015 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No