Information card for entry 2013482

Structure parameters

• Chemical name: (3,16-dioxo-1-oxa-4,8,11,15-tetraazacycloheptadecanato)copper(II) pentahydrate
• Formula: C12 H32 Cu N4 O8
• Calculated formula: C12 H32 Cu N4 O8
• SMILES: [Cu]1234N5C(=O)C[O]1CC(=O)N2CCC[NH]3CC[NH]4CCC5.O.O.O.O.O
• Title of publication: Copper(II) complexes of pentadentate 17-membered macrocyclic diamidodiamines with N, O or S as additional donors
• Authors of publication: Herman, Gerrit G.; Lippens, Werner; Goeminne, Andre M.; Steenland, Mathieu; Blaton, Norbert M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: m294 - m298
• a: 12.098 ± 0.009 Å
• b: 20.337 ± 0.014 Å
• c: 8.134 ± 0.005 Å
• α: 90°
• β: 103.68 ± 0.05°
• γ: 90°
• Cell volume: 1944 ± 2 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes