Information card for entry 7042673

Structure parameters

• Common name: LS-[Fe(5d)2](BF4)2
• Formula: C38 H26 B2 Br2 F8 Fe N8
• Calculated formula: C38 H26 B2 Br2 F8 Fe N8
• SMILES: c1ccc2c3c4c(cc2)ccc2c5cccc([n]5[Fe]56([n]13)([n]42)[n]1cccc2c1c1c(cc2)ccc(c2cccc([n]62)Br)[n]51)Br.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(#N)C
• 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: 11.8218 ± 0.0004 Å
• b: 11.8771 ± 0.0006 Å
• c: 14.6612 ± 0.0007 Å
• α: 92.953 ± 0.004°
• β: 97.763 ± 0.003°
• γ: 114.772 ± 0.004°
• Cell volume: 1838.58 ± 0.16 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No