Information card for entry 4334312

Structure parameters

• Formula: C21 H11 F3 N5 Ni S4
• Calculated formula: C21 H11 F3 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[n+]1(ccccc1)Cc1ccc(cc1)C(F)(F)F
• Title of publication: Disorder-Order Transformation and Significant Dislocation Motion Cooperating with a Surprisingly Large Hysteretic Magnetic Transition in a Nickel-Bisdithiolene Spin System
• Authors of publication: Hai-Bao Duan; Xuan-Rong Chen; Hao Yang; Xiao-Ming Ren; Fang Xuan; Shi-Ming Zhou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 3870 - 3877
• a: 8.5682 ± 0.0008 Å
• b: 11.4127 ± 0.0009 Å
• c: 25.008 ± 0.002 Å
• α: 96.294 ± 0.007°
• β: 93.068 ± 0.007°
• γ: 103.85 ± 0.007°
• Cell volume: 2352 ± 0.4 ų
• Cell temperature: 131 ± 2 K
• Ambient diffraction temperature: 131 ± 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: 0.1688
• Residual factor for significantly intense reflections: 0.1118
• Weighted residual factors for significantly intense reflections: 0.293
• Weighted residual factors for all reflections included in the refinement: 0.3479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No