Information card for entry 2217972

Structure parameters

• Chemical name: Tetrakis(μ-2-methylbenzoato)bis[(2-methylbenzoic acid)copper(II)]
• Formula: C48 H44 Cu2 O12
• Calculated formula: C48 H44 Cu2 O12
• SMILES: C1(c2c(cccc2)C)=[O][Cu]234([O]=C(c5c(cccc5)C)O[Cu]2(O1)([O]=C(c1c(cccc1)C)O3)([O]=C(c1c(cccc1)C)O4)[O]=C(c1c(cccc1)C)O)[O]=C(O)c1c(cccc1)C
• Title of publication: Tetrakis(μ-2-methylbenzoato)bis[(2-methylbenzoic acid)copper(II)]
• Authors of publication: Sunil, Abraham C.; Bezuidenhoudt, Barend C. B.; Janse van Rensburg, J. Marthinus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m553 - m554
• a: 10.53 ± 0.003 Å
• b: 10.579 ± 0.003 Å
• c: 10.773 ± 0.004 Å
• α: 109.248 ± 0.002°
• β: 93.156 ± 0.002°
• γ: 106.287 ± 0.002°
• Cell volume: 1073 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes