Information card for entry 1572121

Structure parameters

• Formula: C17 H35 Fe N3 O S2
• Calculated formula: C17 H35 Fe N3 O S2
• Title of publication: Exploring the influence of H-bonding and ligand constraints on thiolate ligated non-heme iron mediated dioxygen activation.
• Authors of publication: Lundahl, Maike N.; Greiner, Maria B.; Piquette, Marc C.; Gannon, Paige M.; Kaminsky, Werner; Kovacs, Julie A.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 32
• Pages of publication: 12710 - 12720
• a: 19.3307 ± 0.0008 Å
• b: 12.1908 ± 0.0005 Å
• c: 9.1228 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2149.85 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No