Information card for entry 7042676

Structure parameters

• Common name: [Zn(5e)2](ClO4)2
• Formula: C46 H35 Cl2 N13 O8 Zn
• Calculated formula: C46 H35 Cl2 N13 O8 Zn
• SMILES: c1ccc2c3c4c(cc2)ccc2c5cccc([n]5[Zn]56([n]13)([n]42)[n]1cccc2c1c1c(cc2)ccc(c2cccc([n]62)n2cccn2)[n]51)n1cccn1.CC#N.CC#N.CC#N.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Spin state variability in Fe2+ complexes of substituted (2-(pyridin-2-yl)-1,10-phenanthroline) ligands as versatile terpyridine analogues
• Authors of publication: Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Heider, Silvio; Lochenie, Charles; Weber, Birgit; Rueffer, Tobias; Schaarschmidt, Dieter
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.703 ± 0.0004 Å
• b: 14.7863 ± 0.0003 Å
• c: 21.1329 ± 0.0005 Å
• α: 90°
• β: 103.007 ± 0.002°
• γ: 90°
• Cell volume: 4476.48 ± 0.19 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0494
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No