Information card for entry 7710604

Structure parameters

• Common name: (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) hexafluorophosphate
• Chemical name: (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) hexafluorophosphate
• Formula: C32 H38 F6 Fe N4 O2 P
• Calculated formula: C32 H38 F6 Fe N4 O2 P
• Title of publication: Spin transitions in ferric catecholate complexes mediated by outer-sphere counteranions.
• Authors of publication: Chegerev, Maxim; Demidov, Oleg; Vasilyev, Pavel; Efimov, Nikolay; Kubrin, Stanislav; Starikov, Andrey; Vlasenko, Valery; Piskunov, Alexander; Shapovalova, Svetlana; Guda, Alexander; Rusalev, Yury; Soldatov, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 29
• Pages of publication: 10909 - 10919
• a: 24.0039 ± 0.0003 Å
• b: 18.8295 ± 0.0002 Å
• c: 15.3066 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6918.3 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No