Information card for entry 1558518

Structure parameters

• Common name: [Cu(trisH-1)(tris)(H20)]Cl.H2O
• Formula: C8 H25 Cl Cu N2 O8
• Calculated formula: C8 Cl Cu N2 O8
• SMILES: [Cu]123([OH2])([OH]CC([NH2]2)(C[OH]1)CO)OCC([NH2]3)(CO)CO.[Cl-].O
• Title of publication: Copper(II) Complexes of 2-Amino-2-hydroxymethyl-1,3-propanediol. Part 5. Synthesis, Structure and Thermal Behavior of cis-[2-Amino-2-hydroxymethyl-1,3-propanediol-O,O,N][2-amino-2-hydroxymethyl -1,3-propanediolato-O,N]aquacopper(II) Halide Monohydrate [Cu(C4H10NO3)(C4H11NO3)(H2O)]X.H2O, where X = F-, Cl-, Br-, I-
• Authors of publication: Kotila, Sirpa
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 742 - 752
• a: 6.482 ± 0.002 Å
• b: 11.805 ± 0.001 Å
• c: 19.767 ± 0.003 Å
• α: 88.22 ± 0.01°
• β: 83.67 ± 0.02°
• γ: 90.3 ± 0.02°
• Cell volume: 1502.6 ± 0.5 ų
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.469
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No