Information card for entry 2233550

Structure parameters

• Chemical name: μ-1,4-Bis(pyridin-4-ylmethyl)piperazine-κ^2^<i>N</i>:<i>N</i>'- bis[aquabis(3-bromo-5-carboxybenzoato-κ<i>O</i>^1^)copper(II)]
• Formula: C48 H40 Br4 Cu2 N4 O18
• Calculated formula: C48 H40 Br4 Cu2 N4 O18
• SMILES: c1cc(cc[n]1[Cu](OC(=O)c1cc(Br)cc(c1)C(=O)O)(OC(=O)c1cc(cc(Br)c1)C(=O)O)[OH2])CN1CCN(Cc2cc[n](cc2)[Cu](OC(=O)c2cc(Br)cc(c2)C(=O)O)(OC(=O)c2cc(cc(Br)c2)C(=O)O)[OH2])CC1
• Title of publication: μ-1,4-Bis(pyridin-4-ylmethyl)piperazine-κ^2^<i>N</i>:<i>N</i>'-bis[aquabis(3-bromo-5-carboxybenzoato-κ<i>O</i>^1^)copper(II)]
• Authors of publication: Meyer, Jodi L.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m155
• a: 7.136 ± 0.002 Å
• b: 11.925 ± 0.004 Å
• c: 16.577 ± 0.005 Å
• α: 74.458 ± 0.003°
• β: 86.358 ± 0.004°
• γ: 72.908 ± 0.003°
• Cell volume: 1298.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes