Information card for entry 2207074

Structure parameters

• Chemical name: μ-oxalato-1κ^2^O^1^,O^2^:2κ^2^O^1'^,O^2'^-bis[bis(1-benzyl-1H-pyrazole- κN^2^)(trifluoromethanesulfonato-κO)copper(II)]
• Formula: C44 H40 Cu2 F6 N8 O10 S2
• Calculated formula: C44 H40 Cu2 F6 N8 O10 S2
• SMILES: S(=O)(=O)(O[Cu]1([n]2cccn2Cc2ccccc2)([n]2cccn2Cc2ccccc2)[O]=C2C(=[O][Cu](OS(=O)(=O)C(F)(F)F)([n]3cccn3Cc3ccccc3)([n]3cccn3Cc3ccccc3)O2)O1)C(F)(F)F
• Title of publication: A copper(II)‒oxalate compound resulting from the fixation of carbon dioxide: μ-oxalato-bis[bis(1-benzyl-1<i>H</i>-pyrazole)(trifluoromethanesulfonato)copper(II)]
• Authors of publication: Robert T. Stibrany; Harvey J. Schugar; Joseph A. Potenza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1904 - m1906
• a: 10.8432 ± 0.0005 Å
• b: 11.019 ± 0.0005 Å
• c: 11.4895 ± 0.0005 Å
• α: 87.389 ± 0.004°
• β: 75.577 ± 0.004°
• γ: 65.539 ± 0.004°
• Cell volume: 1207.6 ± 0.11 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes