Information card for entry 7001249

Structure parameters

• Formula: C17 H10 F5 Fe N O
• Calculated formula: C17 H10 F5 Fe N O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19/C=N/c1c(c(c(c(c1F)F)F)F)F)O)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Selective synthesis of the 2-hydroxyferrocene-aldimine enantiomers—extended planar chiral analogues of the “flat” salicylaldimine ligand family
• Authors of publication: Niemeyer, Jochen; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3716 - 3730
• a: 6.1035 ± 0.0001 Å
• b: 9.886 ± 0.0002 Å
• c: 12.2284 ± 0.0003 Å
• α: 90°
• β: 95.327 ± 0.001°
• γ: 90°
• Cell volume: 734.67 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No