Information card for entry 7001240

Structure parameters

• Formula: C18 H22 Fe O5
• Calculated formula: C18 H22 Fe O5
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[c]81OC(=O)C)[C@@H]1O[C@@H](CCO1)COC
• 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: 8.5104 ± 0.0001 Å
• b: 8.8078 ± 0.0002 Å
• c: 23.3727 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1751.97 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No