Information card for entry 8103354

Structure parameters

• Formula: C11 H12 Cl Cu N O6
• Calculated formula: C11 H12 Cl Cu N O6
• SMILES: [Cu]123([N](Cc4c(ccc(Cl)c4)[OH]1)(CC(=O)O2)CC(=O)O3)[OH2]
• Title of publication: Crystal structure of bis[aqua(2-hydroxy-5-chlorobenzylamino-N,N-diacetato-k4N,O,O',O'')copper(II)], [Cu(C11H10ClNO5)(H2O)]2
• Authors of publication: Xuefan Gu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 259
• a: 7.327 ± 0.0015 Å
• b: 11.465 ± 0.002 Å
• c: 15.565 ± 0.003 Å
• α: 85.35 ± 0.03°
• β: 83.5 ± 0.03°
• γ: 88.2 ± 0.03°
• Cell volume: 1294.5 ± 0.4 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: 0.0314
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No