Information card for entry 2013481

Structure parameters

• Chemical name: (2,6-dioxo-1,4,7,11,14-pentaazacycloheptadecanato)copper(II) tetrahydrate
• Formula: C12 H31 Cu N5 O6
• Calculated formula: C12 H31 Cu N5 O6
• SMILES: [Cu]1234[NH]5CC(=O)N1CCC[NH]2CC[NH]4CCCN3C(=O)C5.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: 13.3375 ± 0.0005 Å
• b: 8.9992 ± 0.0003 Å
• c: 15.5637 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1868.06 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes