Information card for entry 7060459

Structure parameters

• Formula: C16 H22 N3 Ni S7
• Calculated formula: C16 H22 N3 Ni S7
• SMILES: [Ni]12(SC3SC(=S)SC=3S1)SC(=C(S2)C#N)C#N.[N+](CC)(CCC)(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: 8.1031 ± 0.001 Å
• b: 11.6725 ± 0.0016 Å
• c: 12.8496 ± 0.0016 Å
• α: 99.194 ± 0.004°
• β: 94.784 ± 0.004°
• γ: 97.26 ± 0.004°
• Cell volume: 1183.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No