Information card for entry 7216195

Structure parameters

• Formula: C18 H18 Cl Cu N3 O4
• Calculated formula: C18 H18 Cl Cu N3 O4
• SMILES: [Cu]12(Cl)([NH2][C@@H](C(=O)O1)c1ccc(cc1)O)[n]1c(c3[n]2cccc3)cccc1.O
• Title of publication: A critical look on the nature of the intra-molecular interligand π,π-stacking interaction in mixed-ligand copper(II) complexes of aromatic side-chain amino acidates and α,α'-diimines
• Authors of publication: Mukhopadhyay, Uday; Choquesillo-Lazarte, Duane; Niclós-Gutiérrez, Juan; Bernal, Ivan
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 102
• Pages of publication: 627 - 632
• a: 5.688 ± 0.002 Å
• b: 7.57 ± 0.002 Å
• c: 21.55 ± 0.004 Å
• α: 85.59 ± 0.02°
• β: 84.57 ± 0.03°
• γ: 79.43 ± 0.02°
• Cell volume: 906.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0161
• Residual factor for significantly intense reflections: 0.0147
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No