Information card for entry 1564303

Structure parameters

• Formula: C14 H N5 Ni S4
• Calculated formula: C14 N5 Ni S4
• SMILES: C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.C1[N+](CC=C1)(C)C
• Title of publication: Two Ongoing Magnetic Transitions Originating from Spin-Peierls Dimerization and Cation Orientation Transformation in an S = 1/2 Spin Chain System
• Authors of publication: Qian, Yin; Yao, Wan-Wan; Shao, Dong-Sheng; Zhang, Jin; Ren, Xiao-Ming
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2021
• a: 15.054 ± 0.003 Å
• b: 7.0712 ± 0.0012 Å
• c: 18.941 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.3 ± 0.7 ų
• Cell temperature: 353.15 K
• Ambient diffraction temperature: 353.15 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.3065
• Residual factor for significantly intense reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No