Information card for entry 1506664

Structure parameters

• Formula: C34 H32 Fe N2 O
• Calculated formula: C34 H32 Fe N2 O
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)C(O)(c1ccccc1)c1ccccc1)C1N(C)[C@H]([C@@H](N=1)c1ccccc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Preparation and diastereoselective ortho-metalation of chiral ferrocenyl imidazolines: remarkable influence of LDA as metalation additive.
• Authors of publication: Peters, René; Fischer, Daniel F.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 4137 - 4140
• a: 7.247 ± 0.0002 Å
• b: 20.1918 ± 0.0007 Å
• c: 9.791 ± 0.0004 Å
• α: 90°
• β: 104.179 ± 0.002°
• γ: 90°
• Cell volume: 1389.07 ± 0.08 ų
• Cell temperature: 172 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No