Information card for entry 7029504

Structure parameters

• Formula: C21 H11 F3 N5 Ni S4
• Calculated formula: C21 H11 F3 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(ccccc1)Cc1ccc(cc1)C(F)(F)F
• 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: 12.9505 ± 0.001 Å
• b: 14.0017 ± 0.0007 Å
• c: 15.0589 ± 0.0012 Å
• α: 94.534 ± 0.006°
• β: 109.066 ± 0.007°
• γ: 111.091 ± 0.006°
• Cell volume: 2347.3 ± 0.3 ų
• Cell temperature: 125.2 K
• Ambient diffraction temperature: 125.2 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: 0.0915
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No