Information card for entry 7033182

Structure parameters

• Chemical name: Carbonato-[1,1,1-tris(pyrid-2-yl)ethane]copper(II) hydrate
• Formula: C18 H23.5 Cu N3 O7.25
• Calculated formula: C18 H23.5 Cu N3 O7.25
• SMILES: [Cu]123([n]4c(C(C)(c5[n]1cccc5)c1[n]2cccc1)cccc4)OC(=O)O3.O.O.O.O.O
• Title of publication: Synthesis and coordination chemistry of 1,1,1-tris-(pyrid-2-yl)ethane.
• Authors of publication: Santoro, Amedeo; Sambiagio, Carlo; McGowan, Patrick C.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1060 - 1069
• a: 10.6195 ± 0.0003 Å
• b: 25.6995 ± 0.0007 Å
• c: 14.7591 ± 0.0004 Å
• α: 90°
• β: 103.014 ± 0.003°
• γ: 90°
• Cell volume: 3924.53 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No