Information card for entry 7020987

Structure parameters

• Formula: C31 H26 N12 Ni2 S8
• Calculated formula: C31 H26 N12 Ni2 S8
• SMILES: [Ni]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.n1(C)cc[n+](c1)CCCCCCCn1cc[n+](C)c1
• Title of publication: Observation of intramolecular vibrations cooperating with the magnetic phase transition in a nickel-bis-dithiolene compound.
• Authors of publication: Yu, Shan-Shan; Duan, Hai-Bao; Chen, Xuan-Rong; Tian, Zheng-Fang; Ren, Xiao-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 3827 - 3834
• a: 7.0535 ± 0.0002 Å
• b: 10.0931 ± 0.0005 Å
• c: 29.7271 ± 0.0016 Å
• α: 93.655 ± 0.004°
• β: 90.387 ± 0.004°
• γ: 110.399 ± 0.004°
• Cell volume: 1978.62 ± 0.16 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 0.751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No