Information card for entry 2202983

Structure parameters

• Formula: C20 H16 Cl Cu N3 O4
• Calculated formula: C20 H16 Cl Cu N3 O4
• SMILES: [Cu]1(Cl)([OH2])(OC(=O)c2ccc(cc2)C#N)[n]2cccc3ccc4ccc[n]1c4c23.O
• Title of publication: Aquachloro(4-cyanobenzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N,N</i>')copper(II) monohydrate
• Authors of publication: Zhou, Yi-Li; He, Hong-Yin; Zhang, Yan; Zhu, Long-Guan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m605 - m607
• a: 6.546 ± 0.0006 Å
• b: 9.4402 ± 0.0008 Å
• c: 15.684 ± 0.0014 Å
• α: 87.438 ± 0.002°
• β: 88.035 ± 0.002°
• γ: 81.046 ± 0.002°
• Cell volume: 956.07 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes