Information card for entry 7047538

Structure parameters

• Formula: C39 H40.5 Cl2 Fe N5 O7.5
• Calculated formula: C39 H40.5 Cl2 Fe N5 O7.5
• Title of publication: Catalytic and stoichiometric flavanone oxidation mediated by nonheme oxoiron(iv) complexes as flavone synthase mimics: kinetic, mechanistic and computational studies.
• Authors of publication: Turcas, Ramona; Kripli, Balázs; Attia, Amr A. A.; Lakk-Bogáth, Dóra; Speier, Gábor; Giorgi, Michel; Silaghi-Dumitrescu, Radu; Kaizer, József
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 41
• Pages of publication: 14416 - 14420
• a: 12.3536 ± 0.0003 Å
• b: 12.7733 ± 0.0004 Å
• c: 15.3745 ± 0.0003 Å
• α: 68.454 ± 0.003°
• β: 75.982 ± 0.002°
• γ: 61.907 ± 0.003°
• Cell volume: 1983.55 ± 0.11 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0618
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No