Information card for entry 7024692

Structure parameters

• Formula: C66 H82 N6 Ni2 O8
• Calculated formula: C66 H82 N6 Ni2 O8
• SMILES: CC(C)(C)C1=CC2c3cc(ccc3)C3=CC(=[O][Ni]4([n]5ccccc5)([n]5ccccc5)(O3)[O]=C(C=C(C(C)(C)C)O4)c3cc(ccc3)C3=CC(=[O][Ni]([n]4ccccc4)([n]4ccccc4)(O3)([O]=2)O1)C(C)(C)C)C(C)(C)C.C1CN(CCN1C)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: 9.206 ± 0.005 Å
• b: 11.144 ± 0.006 Å
• c: 16.107 ± 0.008 Å
• α: 74.619 ± 0.008°
• β: 79.261 ± 0.009°
• γ: 83.014 ± 0.009°
• Cell volume: 1560.8 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No