Information card for entry 4087252

Structure parameters

• Formula: C29 H22 Br2 Fe N2 O
• Calculated formula: C29 H22 Br2 Fe N2 O
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[c]49c1ccc(Br)cc1)c1ccc(Br)cc1)CNC(=O)c1ncccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Picolinamide as a Directing Group on Metal Sandwich Compounds: sp2 C‒H Bond Activation and sp3 C‒H Bond Oxidation
• Authors of publication: Hazra, Susanta; Deb, Mayukh; Singh, Jatinder; Elias, Anil J.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 15.289 ± 0.0017 Å
• b: 16.8883 ± 0.0019 Å
• c: 19.721 ± 0.002 Å
• α: 90°
• β: 90.361 ± 0.003°
• γ: 90°
• Cell volume: 5092 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No