Information card for entry 7710768

Structure parameters

• Formula: C30 H22 Cl2 Fe N3 O2
• Calculated formula: C30 H22 Cl2 Fe N3 O2
• SMILES: [Fe]12(Cl)(Cl)n3c4c(c5c3c(C3OC[C@H]([N]1=3)c1ccccc1)ccc5)cccc4C1OC[C@@H]([N]2=1)c1ccccc1.[Fe]12(Cl)(Cl)n3c4c(c5c3c(C3OC[C@@H]([N]1=3)c1ccccc1)ccc5)cccc4C1OC[C@H]([N]2=1)c1ccccc1
• Title of publication: C(sp3)-H Oxidation and Chlorination Catalysed by A Bioinspired Pincer Iron(III) Complex
• Authors of publication: Han, Jian; Tan, Liming; Wan, Yanjun; Li, Gang; Anderson, Stephen N.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.3885 ± 0.0003 Å
• b: 13.9248 ± 0.0004 Å
• c: 16.72 ± 0.0007 Å
• α: 78.63 ± 0.003°
• β: 79.475 ± 0.003°
• γ: 89.481 ± 0.002°
• Cell volume: 2554.73 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No