Information card for entry 4314826

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](c5ccccc5)[C@@H](c5ccccc5)[N]5=Cc6cccc7c6[O]6[Na]89%101([O](C)c1c%11c(C=[N]%12[C@H](c%13ccccc%13)[C@@H](c%13ccccc%13)[N]%13=Cc%14cccc(c%14[O]%10[Ni]%12%13[O]9%11)[O]8C)ccc1)([O]7C)[O]3[Ni]456)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: 9.7139 ± 0.0014 Å
• b: 17.114 ± 0.003 Å
• c: 18.083 ± 0.003 Å
• α: 90°
• β: 91.271 ± 0.002°
• γ: 90°
• Cell volume: 3005.4 ± 0.8 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: 0.0831
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No