Information card for entry 7251600

Structure parameters

• Formula: C22 H30 F3 Fe N3 O4 S
• Calculated formula: C22 H30 F3 Fe N3 O4 S
• Title of publication: Tetrad or triad? insights from a versatile Fe(ii) structural and functional model of the 3-histidine 1-carboxylate tetrad in C–C bond cleaving dioxygenase enzymes
• Authors of publication: Fadul, Adam; Cundari, Thomas; Bertke, Jeffery; Toledo, Santiago A.
• Journal of publication: RSC Advances
• Year of publication: 2026
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 8695 - 8708
• a: 9.4612 ± 0.0015 Å
• b: 17.394 ± 0.003 Å
• c: 22.774 ± 0.002 Å
• α: 81.071 ± 0.003°
• β: 86.4 ± 0.004°
• γ: 82.258 ± 0.004°
• Cell volume: 3665.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No