Information card for entry 4118516

Structure parameters

• Formula: C36 H34 Cl2 Fe N3 O2
• Calculated formula: C36 H34 Cl2 Fe N3 O2
• SMILES: [Fe]12(Cl)(Cl)[N]3=C(OC[C@@H]3C(C)C)c3c4n2c2c(cc(c5ccccc5)cc2c4cc(c3)c2ccccc2)C2OC[C@@H]([N]1=2)C(C)C
• Title of publication: A Non-Heme Iron(III) Complex with Porphyrin-like Properties That Catalyzes Asymmetric Epoxidation
• Authors of publication: Takashi Niwa; Masahisa Nakada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 13538 - 13541
• a: 11.749 ± 0.003 Å
• b: 23.17 ± 0.005 Å
• c: 27.499 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7486 ± 3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.2484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No