Information card for entry 1572559

Structure parameters

• Formula: C53 H50 Cl6 F18 Fe N10 P2
• Calculated formula: C53 H50 Cl6 F18 Fe N10 P2
• Title of publication: Stereogenic-at-iron mesoionic carbene complex for enantioselective C-H amidation.
• Authors of publication: Demirel, Nemrud; Dawor, Mahiob; Nadler, Greta; Ivlev, Sergei I.; Meggers, Eric
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 15625 - 15631
• a: 12.2526 ± 0.0005 Å
• b: 13.4256 ± 0.0004 Å
• c: 20.2744 ± 0.0008 Å
• α: 84.787 ± 0.001°
• β: 80.556 ± 0.001°
• γ: 76.504 ± 0.001°
• Cell volume: 3194.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0682
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No