Information card for entry 7126948

Structure parameters

• Formula: C33 H36 Cl4 Fe N6 O14
• Calculated formula: C33 H36 Cl4 Fe N6 O14
• 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: 12.005 ± 0.006 Å
• b: 14.781 ± 0.007 Å
• c: 23.238 ± 0.011 Å
• α: 85.501 ± 0.006°
• β: 87.116 ± 0.006°
• γ: 73.751 ± 0.006°
• Cell volume: 3945 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1695
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No