Information card for entry 7027858

Structure parameters

• Formula: C58 H61 Cl4 N18 O22.5 Zn3
• Calculated formula: C58 H54 Cl4 N18 O22.5 Zn3
• SMILES: C1CCn2ccc3c4[n](cccc4)[Zn]4([O]=C(O[Zn]567[n]8c(cccc8)c8ccn(CCCn9ccc(c%10cccc[n]7%10)[n]69)[n]58)O[Zn]567[n]8c(cccc8)c8ccn(CCCn9ccc(c%10cccc[n]7%10)[n]69)[n]58)([n]5c(cccc5)c5ccn1[n]45)n23.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.O
• 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: 23.981 ± 0.004 Å
• b: 23.981 ± 0.005 Å
• c: 23.981 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13791 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1414
• Weighted residual factors for significantly intense reflections: 0.1193
• Goodness-of-fit parameter for all reflections: 1.088
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No