Information card for entry 7708427

Structure parameters

• Formula: C16 H16 Cl Fe O7
• Calculated formula: C16 H16 Cl Fe O7
• Title of publication: A novel o-vanillin Fe(III) complex catalytically active in C‒H oxidation: Exploring the magnetic exchange interactions and spectroscopic properties with different DFT functionals
• Authors of publication: Nesterova, Oksana V.; Vassilyeva, Olga; Skelton, Brian W.; Bieńko, Alina; Pombeiro, Armando J. L.; Nesterov, Dmytro
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 9.3705 ± 0.0002 Å
• b: 13.1255 ± 0.0003 Å
• c: 13.9195 ± 0.0003 Å
• α: 90°
• β: 104.818 ± 0.002°
• γ: 90°
• Cell volume: 1655.06 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No