Information card for entry 2207866

Structure parameters

• Common name: bis(α-benzylacetylacetonato)copper(II)
• Chemical name: bis(3-benzylpentane-2,4-dionato)copper(II)
• Formula: C24 H26 Cu O4
• Calculated formula: C24 H26 Cu O4
• SMILES: C1(=C(C(=[O][Cu]2(O1)OC(=C(C(=[O]2)C)Cc1ccccc1)C)C)Cc1ccccc1)C
• Title of publication: One-dimensional self-assembly of bis(3-benzylpentane-2,4-dionato)copper(II) in the solid state mediated by weak C—H...O hydrogen bonding
• Authors of publication: Nenad Judas̆; Branko Kaitner
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: m163 - m165
• a: 4.9124 ± 0.0013 Å
• b: 9.9691 ± 0.0002 Å
• c: 11.887 ± 0.003 Å
• α: 110.97 ± 0.014°
• β: 99.044 ± 0.012°
• γ: 98.254 ± 0.012°
• Cell volume: 524.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No