Information card for entry 7012349

Structure parameters

• Formula: C32 H22 Br2 Cu N6 S4
• Calculated formula: C32 H22 Br2 Cu N6 S4
• SMILES: [Cu]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.Brc1ccc(C[n+]2ccccc2)cc1.Brc1ccc(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: 11.136 ± 0.002 Å
• b: 11.884 ± 0.002 Å
• c: 14.756 ± 0.003 Å
• α: 87.11 ± 0.03°
• β: 69.93 ± 0.03°
• γ: 65.14 ± 0.03°
• Cell volume: 1654.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No