Information card for entry 2218296

Structure parameters

• Chemical name: Aquachlorido(4-methylbenzoato-κ<i>O</i>)(1,10-phenanthroline- κ^2^N,N')copper(II)
• Formula: C20 H17 Cl Cu N2 O3
• Calculated formula: C20 H17 Cl Cu N2 O3
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Cu]4(Cl)(OC(=O)c1ccc(cc1)C)[OH2]
• Title of publication: Aquachlorido(4-methylbenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)
• Authors of publication: Song, Wen-Dong; Wang, Hao; Miao, Yan-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m716
• a: 10.9095 ± 0.0004 Å
• b: 11.0546 ± 0.0004 Å
• c: 15.2059 ± 0.0006 Å
• α: 90°
• β: 103.578 ± 0.002°
• γ: 90°
• Cell volume: 1782.58 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes