Information card for entry 4333342

Structure parameters

• Formula: C16 H11 N6 Ni S4
• Calculated formula: C16 H11 N6 Ni S4
• SMILES: C(#N)C1=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N.c1cccc[n+]1N=C(C)C
• Title of publication: A new quasi-1D spin system with spin transition exhibiting novel CN...pi interactions.
• Authors of publication: Tian, Zhengfang; Ren, Xiaoming; Li, Yizhi; Song, You; Meng, Qingjin
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 8102 - 8104
• a: 7.8826 ± 0.0014 Å
• b: 17.777 ± 0.003 Å
• c: 14.967 ± 0.003 Å
• α: 90°
• β: 99.931 ± 0.004°
• γ: 90°
• Cell volume: 2065.9 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No