Information card for entry 2014527

Structure parameters

• Chemical name: Bis(1,10-phenanthroline-κ^2^N,N')(squarato-κO)copper(II) trihydrate
• Formula: C28 H22 Cu N4 O7
• Calculated formula: C28 H22 Cu N4 O7
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]14([n]2cccc3ccc4ccc[n]1c4c23)[O]=C1C(=O)C(=O)C1=O.O.O.O
• Title of publication: Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(squarato-κ<i>O</i>)copper(II) trihydrate
• Authors of publication: Bulut, Ahmet; Uçar, İbrahim; Yeşilel, Okan Zafer; İçbudak, Hasan; Ölmez, Halis; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m526 - m528
• a: 12.5563 ± 0.0009 Å
• b: 16.291 ± 0.001 Å
• c: 12.6208 ± 0.0009 Å
• α: 90°
• β: 96.896 ± 0.006°
• γ: 90°
• Cell volume: 2563 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes