Information card for entry 1553907

Structure parameters

• Chemical name: FeCl2-OIP-iPr
• Formula: C25.5 H35 Cl2 Fe N3 O1.5
• Calculated formula: C25.5 H35 Cl2 Fe N3 O1.5
• SMILES: CO.[C@@H]1(COC2c3cccc4C(C)=[N](c5c(cccc5C(C)C)C(C)C)[Fe](Cl)(Cl)([N]1=2)[n]34)C(C)C
• Title of publication: 10 gram-scale synthesis of a chiral oxazoline iminopyridine ligand and its applications
• Authors of publication: Chen, Jianhui; Xi, Tuo; Lu, Zhan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 2
• Pages of publication: 247
• a: 16.1979 ± 0.0011 Å
• b: 9.8887 ± 0.0007 Å
• c: 17.2384 ± 0.0015 Å
• α: 90°
• β: 100.854 ± 0.002°
• γ: 90°
• Cell volume: 2711.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1689
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No