Information card for entry 4318857

Structure parameters

• Formula: C20 H13 N6 Ni S4
• Calculated formula: C20 H13 N6 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.c1cc(cc[n+]1Cc1ccccc1)N
• 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: 11.22 ± 0.002 Å
• b: 14.295 ± 0.003 Å
• c: 15.609 ± 0.003 Å
• α: 74 ± 0.03°
• β: 77.3 ± 0.03°
• γ: 68.04 ± 0.03°
• Cell volume: 2212.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No