Information card for entry 2004101

Structure parameters

• Chemical name: Tetrakis(μ-acetato-κO:κO')-bis(1,5,9-triazacyclododecane-2,4-dione-N^9^)- dicopper(II)
• Formula: C26 H46 Cu2 N6 O12
• Calculated formula: C26 H46 Cu2 N6 O12
• SMILES: C1CCNC(=O)CC(=O)NCCC[NH]1[Cu]1234[O]=C(O[Cu]4([NH]4CCCNC(=O)CC(=O)NCCC4)([O]=C(O2)C)(OC(=[O]1)C)[O]=C(O3)C)C
• Title of publication: Tetrakis(μ-acetato-<i>O</i>:<i>O</i>')bis(1,5,9-triazacyclododecane-2,4-dione-<i>N</i>^9^)dicopper(II)(<i>Cu</i>—<i>Cu</i>)
• Authors of publication: Clarke, A. J.; Carmichael, A. J.; Errington, W.; Moore, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2279 - 2282
• a: 8.568 ± 0.009 Å
• b: 9.333 ± 0.004 Å
• c: 11.972 ± 0.013 Å
• α: 75.52 ± 0.08°
• β: 69.61 ± 0.07°
• γ: 80.45 ± 0.07°
• Cell volume: 865.6 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0524
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.0863
• Goodness-of-fit parameter for all reflections: 1.201
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No