Information card for entry 1506395

Structure parameters

• Formula: C20 H11 Cu I N5 S4
• Calculated formula: C20 H11 Cu I N5 S4
• SMILES: [Cu]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.Ic1ccc(C[n+]2ccccc2)cc1
• Title of publication: Structural phase transition driven by spin-lattice interaction in a quasi-one-dimensional spin system of [1-(4'-iodobenzyl)pyridinium][Ni(mnt)2].
• Authors of publication: Ren, X. M.; Akutagawa, T.; Nishihara, S.; Nakamura, T.; Fujita, W.; Awaga, K.
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 35
• Pages of publication: 16610 - 16615
• a: 11.984 ± 0.002 Å
• b: 26.524 ± 0.005 Å
• c: 7.6252 ± 0.0015 Å
• α: 90°
• β: 102.61 ± 0.03°
• γ: 90°
• Cell volume: 2365.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No