Information card for entry 4021973

Structure parameters

• Formula: C28 H29 Fe N O
• Calculated formula: C28 H29 Fe N O
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([c]1(C(O)(c1ccccc1)c1ccccc1)[cH]6[cH]7[cH]82)[C@@H]1N(C)CCC1
• 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: 8.5492 ± 0.0011 Å
• b: 17.527 ± 0.002 Å
• c: 28.923 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4333.9 ± 1 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: 0.0304
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No