Information card for entry 1572557

Structure parameters

• Formula: C40 H40 F18 Fe N10 P2
• Calculated formula: C40 H40 F18 Fe N10 P2
• SMILES: [Fe]12([n]3c(n4n[n+](c(c14)c1c(cc(cc1C)C)C)C)ccc(C(F)(F)F)c3)([n]1c(n3n[n+](C)c(c23)c2c(cc(cc2C)C)C)ccc(C(F)(F)F)c1)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 12.6131 ± 0.0005 Å
• b: 23.9374 ± 0.0009 Å
• c: 16.1455 ± 0.0007 Å
• α: 90°
• β: 109.519 ± 0.001°
• γ: 90°
• Cell volume: 4594.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0498
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No