Information card for entry 1505707

Structure parameters

• Formula: C20 H11 N6 Ni O2 S4
• Calculated formula: C20 H11 N6 Ni O2 S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.O=N(=O)c1ccc(C[n+]2ccccc2)cc1
• Title of publication: Structural and magnetic investigations for the doping effect of nonmagnetic impurity on the spin-Peierls-like transition in a quasi-one-dimensional magnet: 1-(4'-nitrobenzyl)pyridinium bis(maleonitriledithiolato)nickelate.
• Authors of publication: Ren, X. M.; Akutagawa, T.; Noro, S.; Nishihara, S.; Nakamura, T.; Yoshida, Y.; Inoue, K.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 15
• Pages of publication: 7671 - 7677
• a: 12.196 ± 0.002 Å
• b: 26.506 ± 0.005 Å
• c: 7.2171 ± 0.0014 Å
• α: 90°
• β: 102.83 ± 0.03°
• γ: 90°
• Cell volume: 2274.8 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No