Information card for entry 1559068

Structure parameters

• Common name: trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II)
• Formula: C20 H34 Cu N4 O6 S2
• Calculated formula: C20 Cu N4 O6 S2
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].C1CC[NH2][Cu]2([NH2]1)[NH2]CCC[NH2]2.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Title of publication: Syn versus Anti Conformation in Monodentately Coordinated Sulfonate Groups. Crystal Structure Determination and MMX Force-Field Calculations for trans-Di(4-methylbenzenesulfonato)bis(1,3-diaminopropane)copper(II), C20H34CuN4O6S2
• Authors of publication: Sundberg, Markku R.; Sillanpaa, Reijo
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1993
• Journal volume: 47
• Pages of publication: 1173 - 1178
• a: 25.282 ± 0.002 Å
• b: 11.318 ± 0.002 Å
• c: 8.765 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2508 ± 0.8 ų
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No