Information card for entry 7126947

Structure parameters

• Formula: C31 H23 Cl2 F12 Fe N7 P2
• Calculated formula: C31 H23 Cl2 F12 Fe N7 P2
• Title of publication: Selective catalytic 2e^--oxidation of organic substrates by an Fe^II complex having an N-heterocyclic carbene ligand in water.
• Authors of publication: Fujisaki, Hiroto; Ishizuka, Tomoya; Shimoyama, Yoshihiro; Kotani, Hiroaki; Shiota, Yoshihito; Yoshizawa, Kazunari; Kojima, Takahiko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 68
• Pages of publication: 9783 - 9786
• a: 11.5092 ± 0.0014 Å
• b: 10.5574 ± 0.0012 Å
• c: 35.527 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4316.8 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 53
• Hermann-Mauguin space group symbol: P m n a
• Hall space group symbol: -P 2ac 2
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No