Information card for entry 2013782

Structure parameters

• Chemical name: Trans-Bis(3-Isopropyl-7-oxocyclohepta-1,3,5-trienolato)copper(II), Monoclinic Form Ib
• Formula: C20 H22 Cu O4
• Calculated formula: C20 H22 Cu O4
• SMILES: C12C(C=CC=C(C=1)C(C)C)=[O][Cu]1(O2)[O]=C2C(=CC=CC(=C2)C(C)C)O1
• Title of publication: Two new polymorphs of <i>trans</i>-bis(hinokitiolato)copper(II)
• Authors of publication: Arvanitis, Georgia M.; Berardini, Michael E.; Ho, Douglas M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m126 - m128
• a: 8.741 ± 0.0002 Å
• b: 6.747 ± 0.0001 Å
• c: 15.3448 ± 0.0004 Å
• α: 90°
• β: 100.8 ± 0.001°
• γ: 90°
• Cell volume: 888.94 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0659
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes