Information card for entry 4311556

Structure parameters

• Chemical name: Hexaaquocopper(II) {2,6-bis-(bis(carboxymethyl)aminomethyl)-4-methylphenoxy} diaquodicopper(II) nitrate dihydrate
• Formula: C17 H37 Cu3 N3 O22
• Calculated formula: C17 H37 Cu3 N3 O22
• SMILES: [Cu]123([O]4[Cu]56([N](Cc7c4c(cc(C)c7)C[N]1(CC(=O)O2)CC(=O)O3)(CC(=O)O5)CC(=O)O6)[OH2])[OH2].[Cu]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.N(=O)(=O)[O-]
• Title of publication: Intra and Intermolecular Magnetic Interactions in a Series of Dinuclear Cu(II)/hxta Complexes {H5hxta =N,N'-(2-hydroxy-1,3-xylylene)-bis-(N-carboxymethylglycine)}: Correlation of Magnetic Properties with Geometry
• Authors of publication: Steve Laborda; Rodolphe Clérac; Christopher E. Anson; Annie K. Powell
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5931 - 5943
• a: 10.9861 ± 0.001 Å
• b: 11.9354 ± 0.0011 Å
• c: 12.2807 ± 0.0011 Å
• α: 69.841 ± 0.01°
• β: 89.94 ± 0.01°
• γ: 80.984 ± 0.011°
• Cell volume: 1490.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No