Information card for entry 7710603

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 F6.01 Fe N4 O2 P
• Calculated formula: C32 H38 F6.006 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: 23.8272 ± 0.0003 Å
• b: 18.6423 ± 0.0002 Å
• c: 15.0968 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6705.91 ± 0.14 ų
• Cell temperature: 100.01 ± 0.15 K
• Ambient diffraction temperature: 100.01 ± 0.15 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: 0.038
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No