Information card for entry 4318858

Structure parameters

• Formula: C20 H13 N6 Ni S4
• Calculated formula: C20 H13 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.Nc1cc[n+](cc1)Cc1ccccc1
• Title of publication: Unusual Magnetic Property Associated with Dimerization within a Nickel Tetramer
• Authors of publication: Xiaoming Ren; Qingjin Meng; You Song; Chuanjiang Hu; Changsheng Lu; Xiaoyuan Chen; Ziling Xue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5931 - 5933
• a: 11.3376 ± 0.0015 Å
• b: 13.9757 ± 0.0018 Å
• c: 15.481 ± 0.002 Å
• α: 73.07 ± 0.002°
• β: 74.367 ± 0.002°
• γ: 67.64 ± 0.002°
• Cell volume: 2135 ± 0.5 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No