Information card for entry 7057471

Structure parameters

• Formula: C49 H51 B2 F8 Fe N4 O0.25 P3
• Calculated formula: C49 H51 B2 F8 Fe N4 O0.25 P3
• Title of publication: Oxidation of aromatic alkenes and alkynes catalyzed by a hexa-acetonitrile iron(ii) ionic complex [Fe(CH3CN)6][BF4]2
• Authors of publication: Yap, Chew Pheng; Ng, Jing Kuang; Madrahimov, Sherzod; Bengali, Ashfaq A.; Chwee, Tsz Sian; Fan, Wai Yip
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 11131
• a: 13.2701 ± 0.0004 Å
• b: 18.5437 ± 0.0007 Å
• c: 19.7957 ± 0.0009 Å
• α: 90°
• β: 91.102 ± 0.002°
• γ: 90°
• Cell volume: 4870.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No