Information card for entry 4021971

Structure parameters

• Formula: C18 H25 Fe N O
• Calculated formula: C18 H25 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]7([c]81C(O)(C)C)[C@H]1CCCN1C
• 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: 7.2646 ± 0.0008 Å
• b: 11.5316 ± 0.0012 Å
• c: 19.383 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1623.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No