Information card for entry 1572582

Structure parameters

• Chemical name: 2
• Formula: C20 H26 F18 Fe N14 P3
• Calculated formula: C20 H26 F18 Fe N14 P3
• Title of publication: Exploring the impact of abnormal coordination in macrocyclic N-heterocyclic carbene ligands on bio-inspired iron epoxidation catalysis
• Authors of publication: Zámbó, Greta G.; Esslinger, Carla A.; Sauer, Michael J.; Rüter, Isabelle; Reich, Robert M.; Demeshko, Serhiy; Meyer, Franc; Kühn, Fritz E.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 6259 - 6269
• a: 9.2748 ± 0.0002 Å
• b: 17.666 ± 0.0005 Å
• c: 11.4201 ± 0.0003 Å
• α: 90°
• β: 104.193 ± 0.001°
• γ: 90°
• Cell volume: 1814.05 ± 0.08 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No