Information card for entry 7005379

Structure parameters

• Formula: C42 H42 N2 O8 Zn2
• Calculated formula: C42 H42 N2 O8 Zn2
• SMILES: CC1=CC2c3cc(ccc3)C3=[O][Zn]4(OC(=C3)C)([n]3ccc(cc3)CC)OC(=CC(c3cc(ccc3)C3=[O][Zn]([n]5ccc(cc5)CC)(O1)([O]=2)OC(=C3)C)=[O]4)C
• Title of publication: Neutral (bis-beta-diketonato) iron(III), cobalt(II), nickel(II), copper(II) and zinc(II) metallocycles: structural, electrochemical and solvent extraction studies.
• Authors of publication: Clegg, Jack K.; Bray, David J.; Gloe, Kerstin; Gloe, Karsten; Hayter, Michael J.; Jolliffe, Katrina A.; Lawrance, Geoffrey A.; Meehan, George V.; McMurtrie, John C.; Lindoy, Leonard F.; Wenzel, Marco
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 17
• Pages of publication: 1719 - 1730
• a: 15.296 ± 0.0019 Å
• b: 16.55 ± 0.002 Å
• c: 15.081 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3817.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No