Information card for entry 2217330

Structure parameters

• Chemical name: Aqua(4-hydroxypyridine-2,6-dicarboxylato)(1,10-phenanothroline)copper(II) 4.5-hydrate
• Formula: C19 H22 Cu N3 O10.5
• Calculated formula: C19 H22 Cu N3 O10.5
• SMILES: [Cu]123([n]4cccc5ccc6ccc[n]1c6c45)([n]1c(C(=O)O2)cc(O)cc1C(=O)O3)[OH2].O.O.O.O.O
• Title of publication: Aqua(4-hydroxypyridine-2,6-dicarboxylato)(1,10-phenanothroline)copper(II) 4.5-hydrate
• Authors of publication: Aghabozorg, Hossein; Motyeian, Elham; Soleimannejad, Janet; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m252 - m253
• a: 18.686 ± 0.004 Å
• b: 44.033 ± 0.008 Å
• c: 10.3812 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8542 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes