Information card for entry 2225826

Structure parameters

• Chemical name: Tetraaquabis(1,10-phenanthroline)bis[μ~2~-1<i>H</i>-pyrazole-3,5- dicarboxylato(3-)]tricopper(II) dihydrate
• Formula: C34 H30 Cu3 N8 O14
• Calculated formula: C34 H30 Cu3 N8 O14
• SMILES: C1(=O)c2cc3[n](n2[Cu]2(O1)n1c(C(=O)O2)cc2C(=O)O[Cu]4([n]12)([n]1cccc2ccc5ccc[n]4c5c12)[OH2])[Cu]1([n]2cccc4c2c2[n]1cccc2cc4)([OH2])OC3=O.O.O.O.O
• Title of publication: Tetraaquabis(1,10-phenanthroline)bis[μ~2~-1<i>H</i>-pyrazole-3,5-dicarboxylato(3{-})]tricopper(II) dihydrate
• Authors of publication: Li, Zhi-Gang; Li, Shao-Ai; Liu, De-Quan; He, Long; Xu, Jing-Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: m561
• a: 7.7326 ± 0.0008 Å
• b: 9.3332 ± 0.0009 Å
• c: 12.6848 ± 0.0012 Å
• α: 100.204 ± 0.002°
• β: 98.376 ± 0.002°
• γ: 103.641 ± 0.002°
• Cell volume: 858.59 ± 0.15 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes