Information card for entry 2230018

Structure parameters

• Chemical name: Aquabis(3-fluorobenzoato-κ<i>O/</i>)(1,10-phenanthroline- κ^2^<i>N/</i>,<i>N/</i>')copper(II)
• Formula: C26 H18 Cu F2 N2 O5
• Calculated formula: C26 H18 Cu F2 N2 O5
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]4(OC(=O)c1cc(ccc1)F)(OC(=O)c1cc(ccc1)F)[OH2]
• Title of publication: Aquabis(3-fluorobenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
• Authors of publication: Yin, Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m564 - m565
• a: 9.9914 ± 0.0008 Å
• b: 10.7258 ± 0.0009 Å
• c: 11.6166 ± 0.001 Å
• α: 73.208 ± 0.001°
• β: 70.082 ± 0.001°
• γ: 86.293 ± 0.001°
• Cell volume: 1119.74 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes