Information card for entry 2217935

Structure parameters

• Chemical name: trans-Diaquabis(ethylenediamine-κ^2^N,N')copper(II) bis[3-(3-pyridyl)propionate] dihydrate
• Formula: C20 H40 Cu N6 O8
• Calculated formula: C20 H40 Cu N6 O8
• SMILES: C1C[NH2][Cu]2([NH2]1)([OH2])([NH2]CC[NH2]2)[OH2].c1ncccc1CCC(=O)[O-].O.C(=O)(CCc1cnccc1)[O-].O
• Title of publication: <i>trans</i>-Diaquabis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) bis[3-(3-pyridyl)propionate] dihydrate
• Authors of publication: Moncol, Jan; Segľa, Peter; Mikloš, Dušan; Fischer, Andreas; Marian, Koman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m509 - m510
• a: 6.262 ± 0.0001 Å
• b: 8.566 ± 0.0002 Å
• c: 13.355 ± 0.0004 Å
• α: 75.271 ± 0.001°
• β: 83.809 ± 0.001°
• γ: 70.863 ± 0.001°
• Cell volume: 654.3 ± 0.03 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes