Information card for entry 7024682

Structure parameters

• Formula: C50 H70 Cu2 N2 O10
• Calculated formula: C50 H70 Cu2 N2 O10
• SMILES: CC(C)(C)C1=CC2c3cc(ccc3)C3=[O][Cu]4([N]5(CCOCC5)C)(OC(=CC(c5cc(ccc5)C5=[O][Cu](O1)([O]=2)([N]1(CCOCC1)C)OC(=C5)C(C)(C)C)=[O]4)C(C)(C)C)OC(=C3)C(C)(C)C
• Title of publication: New discrete and polymeric supramolecular architectures derived from dinuclear Co(II), Ni(II) and Cu(II) complexes of aryl-linked bis-beta-diketonato ligands and nitrogen bases: synthetic, structural and high pressure studies.
• Authors of publication: Clegg, Jack K.; Hayter, Michael J.; Jolliffe, Katrina A.; Lindoy, Leonard F.; McMurtrie, John C.; Meehan, George V.; Neville, Suzanne M.; Parsons, Simon; Tasker, Peter A.; Turner, Peter; White, Fraser J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 2804 - 2815
• a: 6.8237 ± 0.0005 Å
• b: 11.0237 ± 0.0008 Å
• c: 16.053 ± 0.003 Å
• α: 84.42 ± 0.012°
• β: 85.462 ± 0.012°
• γ: 73.617 ± 0.005°
• Cell volume: 1151.3 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 910000 kPa
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for all reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1808
• Diffraction radiation wavelength: 0.492 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No