Information card for entry 7017283

Structure parameters

• Chemical name: AS-10 2-(4-iodophenyl)-2,4-pentanedione, copper(II) nitrate
• Formula: C22 H20 Cu I2 O4
• Calculated formula: C22 H20 Cu I2 O4
• SMILES: CC1=C(C(=[O][Cu]2(O1)OC(=C(C(=[O]2)C)c1ccc(I)cc1)C)C)c1ccc(I)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: 8.251 ± 0.0004 Å
• b: 7.7262 ± 0.0004 Å
• c: 17.8085 ± 0.001 Å
• α: 90°
• β: 101.525 ± 0.003°
• γ: 90°
• Cell volume: 1112.38 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No