Information card for entry 4311554

Structure parameters

• Chemical name: {2-bis(carboxymethyl)aminomethyl-6-(carboxymethyl) (hydroxycarbonylmethyl)aminomethyl-4-methoxyphenoxy} diaquodicopper(II) tetrahydrate
• Formula: C17 H30 Cu2 N2 O16
• Calculated formula: C17 H30 Cu2 N2 O16
• SMILES: [Cu]123([O]4[Cu]56([N](Cc7c4c(cc(c7)OC)C[N]1(CC(=O)O2)CC(=[O]3)O)(CC(=O)O5)CC(=O)O6)[OH2])([OH2])[OH2].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: 13.642 ± 0.0009 Å
• b: 11.8818 ± 0.0008 Å
• c: 15.8709 ± 0.0011 Å
• α: 90°
• β: 108.893 ± 0.008°
• γ: 90°
• Cell volume: 2433.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No