Information card for entry 4021974

Structure parameters

• Formula: C32 H37 Fe N O
• Calculated formula: C32 H37 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)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)[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: 9.7996 ± 0.0013 Å
• b: 7.6731 ± 0.001 Å
• c: 17.769 ± 0.002 Å
• α: 90°
• β: 100.095 ± 0.002°
• γ: 90°
• Cell volume: 1315.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0418
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No