Information card for entry 4036375

Structure parameters

• Formula: C63 H68 Cl2 Fe2 N2 O4
• Calculated formula: C62 H66 Fe2 N2 O4
• Title of publication: Synthesis of Ferrocene Oxazoline N,O ligands and Their Application in Asymmetric Ethyl- and Phenylzinc Additions to Aldehydes.
• Authors of publication: Nottingham, Chris; Benson, Robert; Müller-Bunz, Helge; Guiry, Patrick J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10163 - 10176
• a: 9.4054 ± 0.0001 Å
• b: 10.8382 ± 0.0002 Å
• c: 28.0924 ± 0.0004 Å
• α: 90°
• β: 97.196 ± 0.001°
• γ: 90°
• Cell volume: 2841.12 ± 0.07 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No