Information card for entry 2013232

Structure parameters

• Chemical name: aqua[μ-(N^1^-carboxatomethylguanidino)oxidoacetato](μ-guanidinoacetic acid)dicopper(II) nitrate dihydrate
• Formula: C8 H19 Cu2 N7 O13
• Calculated formula: C8 H19 Cu2 N7 O13
• SMILES: [Cu]12(OC(=[O][Cu]34OC(=O)C[N]3=C(N)NC([O]14)C(=O)O2)CNC(=[NH2+])N)[OH2].O.O.N(=O)(=O)[O-]
• Title of publication: The nitrate dihydrate of an aquadicopper(II) complex cation with guanidinoacetic acid and a novel trianionic disubstituted guanidine as ligands at 120K
• Authors of publication: Felcman, Judith; Howie, R. Alan; Lopes de Miranda, Jussara; Skakle, Janet M.S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: m103 - m106
• a: 15.2979 ± 0.0002 Å
• b: 13.002 ± 0.0002 Å
• c: 17.7821 ± 0.0002 Å
• α: 90°
• β: 90.0302 ± 0.0007°
• γ: 90°
• Cell volume: 3536.92 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes