Information card for entry 7103437

Structure parameters

• Formula: C26 H25 Fe N3 O2 S
• Calculated formula: C26 H25 Fe N3 O2 S
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)C)[C@@H](NC(=S)Nc1ccc(N(=O)=O)cc1)Cc1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• 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: 7.7541 ± 0.0005 Å
• b: 35.144 ± 0.002 Å
• c: 8.9281 ± 0.0006 Å
• α: 90°
• β: 101.221 ± 0.001°
• γ: 90°
• Cell volume: 2386.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No