Information card for entry 1549122

Structure parameters

• Formula: C69 H54 Fe N6 O4 P2
• Calculated formula: C69 H54 Fe N6 O4 P2
• SMILES: [Fe]123(N4C(=O)C(=O)N1c1ccccc1N3C(=O)C(C(=O)N2c1c4cccc1)(C)C)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: C-H activation and nucleophilic substitution in a photochemically generated high valent iron complex.
• Authors of publication: Lim, Jia Hui; Engelmann, Xenia; Corby, Sacha; Ganguly, Rakesh; Ray, Kallol; Soo, Han Sen
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 3992 - 4002
• a: 17.9956 ± 0.0003 Å
• b: 14.2843 ± 0.0002 Å
• c: 23.6299 ± 0.0003 Å
• α: 90°
• β: 111.37 ± 0.001°
• γ: 90°
• Cell volume: 5656.57 ± 0.15 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2194
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No