Information card for entry 2013781

Structure parameters

• Chemical name: trans-Bis(3-isopropyl-7-oxocyclohepta-1,3,5-trienolato)copper(II), Triclinic Form Ia
• Formula: C20 H22 Cu O4
• Calculated formula: C20 H22 Cu O4
• SMILES: [Cu]12([O]=C3C(=CC(=CC=C3)C(C)C)O1)[O]=C1C(=CC=CC(=C1)C(C)C)O2
• 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: 5.1549 ± 0.0003 Å
• b: 6.9872 ± 0.0004 Å
• c: 13.9097 ± 0.0008 Å
• α: 77.747 ± 0.003°
• β: 84.255 ± 0.003°
• γ: 70.508 ± 0.003°
• Cell volume: 461.3 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No