Information card for entry 2229816

Structure parameters

• Chemical name: {2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino- κ^2^<i>O</i>^2^,<i>N</i>]propanoato-κ<i>O</i>}(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
• Formula: C29 H27 Cu N3 O7
• Calculated formula: C29 H27 Cu N3 O7
• SMILES: [Cu]123(OC(=O)[C@@H]([N]2=Cc2cccc(OC)c2O1)Cc1ccc(O)cc1)[n]1cccc2c1c1[n]3cccc1cc2.O.O
• Title of publication: {2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino-κ^2^<i>O</i>^2^,<i>N</i>]propanoato-κ<i>O</i>}(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) dihydrate
• Authors of publication: Pu, Xuewei; Li, Lianzhi; Dong, Jianfang; Jing, Buqin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m465 - m466
• a: 11.755 ± 0.003 Å
• b: 20.653 ± 0.005 Å
• c: 13.202 ± 0.003 Å
• α: 90°
• β: 96.935 ± 0.004°
• γ: 90°
• Cell volume: 3181.7 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes