Information card for entry 2202939

Structure parameters

• Chemical name: Bis[μ-3-phosphonopropionato(2-)]bis[aqua(1,10-phenanthroline)copper(II)]
• Formula: C30 H30 Cu2 N4 O12 P2
• Calculated formula: C30 H30 Cu2 N4 O12 P2
• SMILES: C1CC(=O)O[Cu]2([n]3c4c5c(ccc[n]25)ccc4ccc3)(OP(=O)(CCC(=O)O[Cu]2([n]3c4c5[n]2cccc5ccc4ccc3)(OP1(=O)O)[OH2])O)[OH2]
• Title of publication: Bis[μ-3-phosphonopropionato(2‒)]bis[aqua(1,10-phenanthroline)copper(II)]
• Authors of publication: Zhang, Xian-Ming; Fang, Rui-Qin; Wu, Hai-Shun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m1149 - m1150
• a: 7.948 ± 0.001 Å
• b: 10.384 ± 0.002 Å
• c: 11.625 ± 0.002 Å
• α: 111.707 ± 0.002°
• β: 96.514 ± 0.002°
• γ: 109.965 ± 0.002°
• Cell volume: 805.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes