Information card for entry 7029503

Structure parameters

• Formula: C21 H11 F3 N5 Ni S4
• Calculated formula: C21 H11 F3 N5 Ni S4
• SMILES: FC(F)(F)c1ccc(C[n+]2ccccc2)cc1.[Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N
• Title of publication: Observation of hysteretic magnetic phase transitions coupled with orientation motion of ions and dielectric relaxation in a one-dimensional nickel-bis-dithiolene molecule solid.
• Authors of publication: Chen, Xuan-Rong; Ning, Wei-Hua; Yang, Hao; Liu, Jian-Lan; Xuan, Fang; Ren, Xiao-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 16
• Pages of publication: 6251 - 6261
• a: 12.9083 ± 0.0013 Å
• b: 13.9442 ± 0.0014 Å
• c: 15.0273 ± 0.0015 Å
• α: 94.571 ± 0.003°
• β: 109.244 ± 0.003°
• γ: 110.955 ± 0.003°
• Cell volume: 2324.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No