Information card for entry 7060460

Structure parameters

• Formula: C16 H22 N3 Ni S7
• Calculated formula: C16 H22 N3 Ni S7
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC1SC(=S)SC=1S2.[N+](CCC)(CC)(CC)CC
• Title of publication: Magnetism, dielectrics and ion conduction in two polymorphs of a heteroleptic bis(dithiolato)nickelate molecular solid
• Authors of publication: Chen, Xuan-Rong; Luo, Min; Zhang, Zhen-Min; Xu, Xiao-Yi; Jiang, Yi; Liu, Hang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 13
• Pages of publication: 5971 - 5980
• a: 17.878 ± 0.002 Å
• b: 17.576 ± 0.002 Å
• c: 7.5597 ± 0.0008 Å
• α: 90°
• β: 98.828 ± 0.003°
• γ: 90°
• Cell volume: 2347.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No