Information card for entry 2013483

Structure parameters

• Chemical name: (3,16-dioxo-1-thia-4,8,11,15-tetraazacycloheptadecanato)copper(II) trihydrate
• Formula: C12 H28 Cu N4 O5 S
• Calculated formula: C12 H28 Cu N4 O5 S
• 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: 7.4905 ± 0.0006 Å
• b: 16.116 ± 0.0009 Å
• c: 7.6404 ± 0.0004 Å
• α: 90°
• β: 107.553 ± 0.005°
• γ: 90°
• Cell volume: 879.38 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes