Information card for entry 1512637

Structure parameters

• Formula: C46 H48 Cu N6 S4
• Calculated formula: C46 H48 Cu N6 S4
• SMILES: [Cu]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[N+]1(Cc2ccccc2)(Cc2ccccc2)CCCCC1.[N+]1(Cc2ccccc2)(Cc2ccccc2)CCCCC1
• Title of publication: Two new salts containing bis(maleonitriledithiolate)nickel(III)/copper(II) anion and substituted N,N'-dibenzylpiperidinium: Syntheses, crystal structures and magnetic properties
• Authors of publication: Ya-Lan Hu; Li-Bo Liang; Le-Min Yang; Jin-Fang Liu; Wei-Qiang Chen; Jia-Rong Zhou; Xiao-Ping Liu; Chun-Lin Ni
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 410 - 416
• a: 9.0632 ± 0.0012 Å
• b: 11.003 ± 0.0014 Å
• c: 11.4379 ± 0.0015 Å
• α: 78.171 ± 0.001°
• β: 89.727 ± 0.001°
• γ: 82.281 ± 0.001°
• Cell volume: 1106 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No