Information card for entry 7044937

Structure parameters

• Formula: C52 H42 B2 F8 Fe N6 O2
• Calculated formula: C52 H42 B2 F8 Fe N6 O2
• SMILES: [B](F)(F)(F)[F-].c1ccc2c3c4c(cc2)ccc2[n]4[Fe]45([n]13)([n]1c2cccc1c1ccccc1)[n]1cccc2c1c1c(cc2)ccc([n]41)c1[n]5c(ccc1)c1ccccc1.O=C(C)C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Bis-meridional Fe²⁺ spincrossover complexes of phenyl and pyridyl substituted 2-(pyridin-2-yl)-1,10-phenanthrolines.
• Authors of publication: Petzold, Holm; Djomgoue, Paul; Hörner, Gerald; Lochenie, Charles; Weber, Birgit; Rüffer, Tobias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 491 - 506
• a: 14.3151 ± 0.0005 Å
• b: 7.6008 ± 0.0003 Å
• c: 22.0055 ± 0.0009 Å
• α: 90°
• β: 95.758 ± 0.004°
• γ: 90°
• Cell volume: 2382.25 ± 0.16 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No