Information card for entry 4329028

Structure parameters

• Common name: WH60
• Chemical name: Bis(Acetonitrile)(2,7,12-trimethyl-3,7,11,17-tetraaza- bicyclo[11.3.1]heptadeca-1(17),13,15-triene)iron(II) Triflate
• Formula: C22 H34 F6 Fe N6 O6 S2
• Calculated formula: C22 H34 F6 Fe N6 O6 S2
• Title of publication: Role of Fe(IV)-Oxo Intermediates in Stoichiometric and Catalytic Oxidations Mediated by Iron Pyridine-Azamacrocycles
• Authors of publication: Wanhua Ye; Douglas M. Ho; Simone Friedle; Taryn D. Palluccio; Elena V. Rybak-Akimova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5006 - 5021
• a: 16.4722 ± 0.0006 Å
• b: 14.1244 ± 0.0005 Å
• c: 13.3541 ± 0.0005 Å
• α: 90°
• β: 100.968 ± 0.003°
• γ: 90°
• Cell volume: 3050.21 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.1188
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1569
• 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