Information card for entry 1564302

Structure parameters

• Formula: C14 H14 N5 Ni S4
• Calculated formula: C14 H14 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[N+]1(CCCC1)(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: 6.875 ± 0.0004 Å
• b: 19.7127 ± 0.0012 Å
• c: 14.1318 ± 0.0008 Å
• α: 90°
• β: 90.346 ± 0.002°
• γ: 90°
• Cell volume: 1915.17 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1099
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No