Information card for entry 7131068

Structure parameters

• Formula: C90 H180 Cu15.5 N O45
• Calculated formula: C90 H180 Cu15.5 N O45
• 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: 19.411 ± 0.0001 Å
• b: 21.3221 ± 0.0001 Å
• c: 28.2158 ± 0.0001 Å
• α: 90°
• β: 92.1343 ± 0.0005°
• γ: 90°
• Cell volume: 11670 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9969
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No