Information card for entry 7106754

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([2H])c([2H])c([2H])c([2H])c2[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: 7.259 ± 0.0015 Å
• b: 12.042 ± 0.002 Å
• c: 26.147 ± 0.005 Å
• α: 88.54 ± 0.03°
• β: 86.73 ± 0.03°
• γ: 77.42 ± 0.03°
• Cell volume: 2226.9 ± 0.8 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2736
• Residual factor for significantly intense reflections: 0.2664
• Weighted residual factors for significantly intense reflections: 0.5616
• Weighted residual factors for all reflections included in the refinement: 0.5639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No