Information card for entry 2208180

Structure parameters

• Chemical name: Aqua[N,N'-bis(methoxycarbonylmethyl)-3,6-diazaoctanedioato]copper(II) dihydrate
• Formula: C12 H24 Cu N2 O11
• Calculated formula: C12 H24 Cu N2 O11
• SMILES: [Cu]1234([N](CC(=O)O2)(CC(=[O]3)OC)CC[N]4(CC(=O)OC)CC(=O)O1)[OH2].O.O
• Title of publication: Aqua[3,6-bis(methoxycarbonylmethyl)-3,6-diazaoctanedioato]copper(II) dihydrate
• Authors of publication: Esterhuysen, Catharine; Bredenkamp, Martin W.; van Kralingen, Leon; Adendorff, Hanelie J.; Jacobs, Edmund P.; Swart, Pieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: m355 - m357
• a: 7.5208 ± 0.0015 Å
• b: 13.158 ± 0.003 Å
• c: 9.5684 ± 0.0019 Å
• α: 90°
• β: 104.31 ± 0.03°
• γ: 90°
• Cell volume: 917.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes