Information card for entry 4021972

Structure parameters

• Formula: C28 H29 Fe N O
• Calculated formula: C28 H29 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([c]5([C@@H]2N(C)CCC2)[cH]6[cH]7[cH]81)C(O)(c1ccccc1)c1ccccc1
• Title of publication: The Synthesis of N,O-Ferrocenyl Pyrrolidine-Containing Ligands and Their Application in the Diethyl- and Diphenylzinc Addition to Aromatic Aldehydes
• Authors of publication: Theresa Ahern; Helge Müller-Bunz; Patrick J. Guiry
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7596 - 7602
• a: 9.7784 ± 0.0006 Å
• b: 9.7784 ± 0.0006 Å
• c: 22.852 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2185 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0687
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No