Information card for entry 7131067

Structure parameters

• Chemical name: Cu6(OEt)6(O2CtBu)6.toluene
• Formula: C49 H92 Cu6 O18
• Calculated formula: C49 H92 Cu6 O18
• SMILES: C1(C(C)(C)C)=[O][Cu]23OC(C(C)(C)C)=[O][Cu]4(O1)[O](CC)[Cu]1([O]=C(C(C)(C)C)O[Cu]5([O]=C(C(C)(C)C)O1)[O](CC)[Cu]1([O]=C(C(C)(C)C)O[Cu]([O]=C(C(C)(C)C)O1)([O]3CC)[O]2CC)[O]5CC)[O]4CC.c1ccc(cc1)C
• Title of publication: Synthesis of a nanoscale Cu(II)₃₁-oxo-carboxylate cluster, and effect of Cu-oxo cluster size on visible-light absorption.
• Authors of publication: Barnes, Thomas J.; Payne, Jack; Pike, Sebastian D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 59 - 62
• a: 14.5798 ± 0.0001 Å
• b: 15.1333 ± 0.0001 Å
• c: 28.5685 ± 0.0002 Å
• α: 90°
• β: 102.21 ± 0.0008°
• γ: 90°
• Cell volume: 6160.79 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No