Information card for entry 7103438

Structure parameters

• Formula: C25 H31 Fe N3 O3 S
• Calculated formula: C25 H31 Fe N3 O3 S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[c]49C)[C@H](NC(=S)Nc1ccc(N(=O)=O)cc1)CCCC)[cH]1[cH]5[cH]6[cH]7[cH]81.CC(=O)OCC
• Title of publication: Competition between planar and central chiral control elements in nucleophilic addition to ferrocenyl imine derivatives.
• Authors of publication: Joly, Kévin M; Wilson, Claire; Blake, Alexander J; Tucker, James H R; Moody, Christopher J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5191 - 5193
• a: 7.7287 ± 0.0013 Å
• b: 21.606 ± 0.004 Å
• c: 29.851 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4985 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No