Information card for entry 1556372

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(OC(c5c(cccc5)C)=[O][Cu]2(O1)([O]=C(c1c(cccc1)C)O3)(OC(c1c(cccc1)C)=[O]4)[O]=C(c1c(cccc1)C)O)[O]=C(O)c1c(cccc1)C
• Title of publication: Thermo-analytical determination of intermediates in the copper catalysed rearrangement of o-toluic acid to meta-cresol
• Authors of publication: Sunil, Abraham C.; Langner, Ernst H. G.; Marais, Charlene; Bezuidenhoudt, Barend C. B.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 9
• Pages of publication: 2227
• 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: No