Information card for entry 7106753

Structure parameters

• Formula: C20 H6 Br D5 N5 Ni S4
• Calculated formula: C20 H6 Br D5 N5 Ni S4
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.Brc1ccc(C[n+]2c(c(c(c(c2[2H])[2H])[2H])[2H])[2H])cc1
• Title of publication: Unexpected isotopic effect of a deuteriumed countercation on the spin-Peierls-type transitions in quasi-one-dimensional bis(maleonitriledithiolato)nickelate monoanion spin systems
• Authors of publication: Guo-Jun Yuan; Can Wang; XiaoMing Ren; Jian-Lan Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9489
• a: 12.0244 ± 0.0017 Å
• b: 26.253 ± 0.004 Å
• c: 7.4047 ± 0.001 Å
• α: 90°
• β: 102.646 ± 0.003°
• γ: 90°
• Cell volume: 2280.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No