Information card for entry 2014899

Structure parameters

• Chemical name: catena-Poly[[[diaquabis(pyridine-4-carboxamide-κN)copper(II)]-μ~2~-squarato- κO^1^:O^3^] dihydrate]
• Formula: C16 H20 Cu N4 O10
• Calculated formula: C16 H20 Cu N4 O10
• SMILES: c1cc(cc[n]1[Cu](OC1=C([O-])C(C1=O)=[O][Cu]([n]1ccc(cc1)C(=O)N)([n]1ccc(cc1)C(=O)N)(OC1=C([O-])C(C1=O)=O)([OH2])[OH2])([OH2])([n]1ccc(cc1)C(=O)N)[OH2])C(=O)N.O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaquabis(pyridine-4-carboxamide-κ<i>N</i>)copper(II)]-μ~2~-squarato-κ<i>O</i>^1^:<i>O</i>^3^] dihydrate]
• Authors of publication: Uçar, İbrahim; Bulut, Ahmet; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m218 - m220
• a: 11.3221 ± 0.0009 Å
• b: 7.7824 ± 0.0004 Å
• c: 12.6314 ± 0.0011 Å
• α: 90°
• β: 116.535 ± 0.006°
• γ: 90°
• Cell volume: 995.75 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.0611
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes