Information card for entry 7012348

Structure parameters

• Formula: C32 H22 Cu N8 O4 S4
• Calculated formula: C32 H22 Cu N8 O4 S4
• SMILES: [Cu]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.O=N(=O)c1ccc(C[n+]2ccccc2)cc1.O=N(=O)c1ccc(C[n+]2ccccc2)cc1
• Title of publication: Syntheses, crystal structures, ferroelectrics and magnetic properties of [R-BzPy]2[Cu(mnt)2] complexes ([R-BzPy]+ = 1-(4'-R-benzyl)pyridinium, R = NO2 or Br; mnt2‒ = maleonitriledithiolate)
• Authors of publication: Ren, Xiaoming; Ma, Jing; Lu, Changsheng; Yang, Senzu; Meng, Qingjin; Wu, Peiheng
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 7
• Pages of publication: 1345
• a: 6.966 ± 0.0014 Å
• b: 10.574 ± 0.002 Å
• c: 12.026 ± 0.002 Å
• α: 72.84 ± 0.03°
• β: 85.48 ± 0.03°
• γ: 78.49 ± 0.03°
• Cell volume: 829.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No