Information card for entry 2218257

Structure parameters

• Chemical name: Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Formula: C18 H26 Cu N4 O11
• Calculated formula: C18 H26 Cu N4 O11
• SMILES: C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.C(CCC[NH3+])[NH3+].O.O.O
• Title of publication: Butane-1,4-diammonium bis(pyridine-2,6-dicarboxylato)cuprate(II) trihydrate
• Authors of publication: Aghabozorg, Hossein; Firoozi, Najmeh; Roshan, Leila; Attar Gharamaleki, Jafar; Ghadermazi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m743 - m744
• a: 8.0931 ± 0.0013 Å
• b: 11.4017 ± 0.0019 Å
• c: 12.977 ± 0.002 Å
• α: 71.632 ± 0.005°
• β: 89.195 ± 0.005°
• γ: 72.892 ± 0.005°
• Cell volume: 1082.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes