Information card for entry 1551116

Structure parameters

• Formula: C10 H14 Cu O4
• Calculated formula: C10 H14 Cu O4
• SMILES: CC1=[O][Cu]2(OC(=C1)C)OC(=CC(=[O]2)C)C
• Title of publication: Atomic resolution of structural changes in elastic crystals of copper(II) acetylacetonate
• Authors of publication: Anna Worthy; Arnaud Grosjean; Michael C. Pfrunder; Yanan Xu; Cheng Yan; Grant Edwards; Jack K. Clegg; John C. McMurtrie
• Journal of publication: Nature Chemistry
• Year of publication: 2018
• Journal volume: 10
• Pages of publication: 65 - 69
• a: 10.231 ± 0.002 Å
• b: 4.7 ± 0.0009 Å
• c: 11.191 ± 0.002 Å
• α: 90°
• β: 92.95 ± 0.03°
• γ: 90°
• Cell volume: 537.41 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.088
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No