Information card for entry 2211881

Structure parameters

• Chemical name: {3-[(E)-(5-Bromo-2-oxidophenyl)methyleneamino]propanoato-k^3^O,N,O'}(1,10- phenanthroline-k^2^N,N')copper(II) dihydrate
• Formula: C22 H22 Br Cu N3 O5
• Calculated formula: C22 H22 Br Cu N3 O5
• SMILES: Brc1ccc2c(c1)C[NH]1CCC(=O)O[Cu]31([n]1cccc4ccc5ccc[n]3c5c14)O2.O.O
• Title of publication: {3-[(<i>E</i>)-(5-Bromo-2-oxidophenyl)methylamino]propanoato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
• Authors of publication: Liu, Zheng; Zhang, Shu-Hua; Feng, Xiao-Zhen; Li, Guang-Zhao; Lin, Yuan-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: m156 - m158
• a: 11.12 ± 0.002 Å
• b: 5.3808 ± 0.0011 Å
• c: 18.393 ± 0.004 Å
• α: 90°
• β: 93.47 ± 0.03°
• γ: 90°
• Cell volume: 1098.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes