Information card for entry 7044939

Structure parameters

• Formula: C94 H70 B2 Fe N6
• Calculated formula: C94 H70 B2 Fe N6
• SMILES: c1cccc2c3ccc4ccc5ccc(c6ccccc6)[n]6c5c4[n]3[Fe]346([n]12)[n]1c(ccc2ccc5ccc(c6cccc[n]46)[n]3c5c12)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 20.6009 ± 0.0006 Å
• b: 14.2939 ± 0.0004 Å
• c: 24.6015 ± 0.0007 Å
• α: 90°
• β: 103.049 ± 0.003°
• γ: 90°
• Cell volume: 7057.3 ± 0.4 ų
• Cell temperature: 270 K
• Ambient diffraction temperature: 270 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No