Information card for entry 2224303

Structure parameters

• Chemical name: Bis(4-aminobenzenesulfonato-κ<i>O</i>)bis(propane-1,3-diamine- κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
• Formula: C18 H36 Cu N6 O8 S2
• Calculated formula: C18 H36 Cu N6 O8 S2
• SMILES: S(=O)(=O)(c1ccc(N)cc1)[O-].C1C[NH2][Cu]2([NH2]C1)[NH2]CCC[NH2]2.O.S(=O)(=O)([O-])c1ccc(N)cc1.O
• Title of publication: Bis(4-aminobenzenesulfonato-κ<i>O</i>)bis(propane-1,3-diamine-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
• Authors of publication: Zhang, Ke-Juan; Meng, Xiang-Gao; Li, Xiu-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1678 - m1679
• a: 9.5171 ± 0.0001 Å
• b: 10.3875 ± 0.0004 Å
• c: 13.1646 ± 0.0005 Å
• α: 90°
• β: 101.256 ± 0.002°
• γ: 90°
• Cell volume: 1276.4 ± 0.07 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: 0.0591
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes