Information card for entry 7027857

Structure parameters

• Formula: C19 H18 B2 Cu F8 N6
• Calculated formula: C19 H18 B2 Cu F8 N6
• SMILES: [Cu]123[n]4c(cccc4)c4[n]1n(cc4)CCCn1[n]2c(cc1)c1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Synthesis and co-ordination chemistry of the tetradentate chelating ligand 1,3-bis[3-(2-pyridyl)pyrazol-1-yl]propane: crystal structures of complexes with FeII, CuII, ZnII, AgI and PbII
• Authors of publication: Mann, Karen L. V.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 18
• Pages of publication: 3029
• a: 14.398 ± 0.002 Å
• b: 7.294 ± 0.002 Å
• c: 21.622 ± 0.003 Å
• α: 90°
• β: 106.285 ± 0.014°
• γ: 90°
• Cell volume: 2179.6 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.0906
• Goodness-of-fit parameter for all reflections: 1.011
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No