Information card for entry 7245829

Structure parameters

• Formula: C16 H15 N6 Ni S4
• Calculated formula: C16 H15 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.n1(c[n+](cc1)C)CCCC
• Title of publication: Multi-step phase transition crystal with dielectric constant bistability and temperature-dependent conductivity
• Authors of publication: Feng, W. B.; Xu, W.; Duan, H. B.; Zhang, H.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 50
• Pages of publication: 32475 - 32479
• a: 10.5716 ± 0.0007 Å
• b: 7.2583 ± 0.0004 Å
• c: 26.5198 ± 0.0014 Å
• α: 90°
• β: 93.924 ± 0.006°
• γ: 90°
• Cell volume: 2030.1 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0388
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No