Information card for entry 4036374

Structure parameters

• Formula: C74.5 H94 Fe4 Li4 N4 O8
• Calculated formula: C72 H88 Fe4 Li4 N4 O8
• SMILES: [Li]123[O]45[Li]6([O]1([c]17[cH]8[Fe]9%10%11%12%13%141([c]7(C1OC([C@@H]([N]2=1)C(C)C)(C)C)[cH]%10[cH]89)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[Li]12[O]76[Li]5([O]31[c]13[cH]5[Fe]689%10%11%121([c]3(C1OC([C@@H]([N]2=1)C(C)C)(C)C)[cH]8[cH]56)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[N]1=C([c]23[Fe]5689%10%11%12([c]72[cH]5[cH]6[cH]38)[cH]2[cH]9[cH]%10[cH]%11[cH]%122)OC([C@@H]1C(C)C)(C)C)[N]1=C([c]23[Fe]56789%10%11([c]42[cH]5[cH]6[cH]37)[cH]2[cH]8[cH]9[cH]%10[cH]%112)OC([C@@H]1C(C)C)(C)C
• 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: 17.2354 ± 0.0002 Å
• b: 25.5309 ± 0.0003 Å
• c: 16.9029 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7437.87 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No