Information card for entry 7017282

Structure parameters

• Chemical name: AS-6 bis[2-(4-bromophenyl)-2,4-pentanedionato]copper(II)
• Formula: C22 H20 Br2 Cu O4
• Calculated formula: C22 H20 Br2 Cu O4
• SMILES: Brc1ccc(C2=C(C)O[Cu]3(OC(=C(c4ccc(Br)cc4)C(=[O]3)C)C)[O]=C2C)cc1
• Title of publication: Halogen bonding or close packing? Examining the structural landscape in a series of Cu(ii)-acac complexes.
• Authors of publication: Aakeröy, Christer B; Sinha, Abhijeet S.; Chopade, Prashant D.; Desper, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12160 - 12168
• a: 12.0389 ± 0.0011 Å
• b: 15.8409 ± 0.0012 Å
• c: 22.1627 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4226.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No