Information card for entry 2017331

Structure parameters

• Common name: dmh102
• Chemical name: (+<i>ac</i>,-<i>ac</i>)-<i>trans</i>-bis(3-isopropyl-7-oxocyclohepta- 1,3,5-trienolato)copper(II)
• 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: (+<i>ac</i>,{-}<i>ac</i>)-<i>trans</i>-Bis(hinokitiolato)copper(II) and its chloroform disolvate
• Authors of publication: Ho, Douglas M.; Berardini, Michael E.; Arvanitis, Georgia M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: m391 - m394
• a: 6.3371 ± 0.0002 Å
• b: 8.4915 ± 0.0005 Å
• c: 8.7216 ± 0.0005 Å
• α: 77.037 ± 0.002°
• β: 76.362 ± 0.003°
• γ: 80.093 ± 0.003°
• Cell volume: 440.93 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0953
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes