Information card for entry 7710601

Structure parameters

• Common name: (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) tetrafluoroborate
• Chemical name: (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) tetrafluoroborate
• Formula: C32 H39 B F4 Fe N4 O2.5
• Calculated formula: C32 H39 B F4 Fe N4 O2.5
• 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: 8.374 ± 0.0003 Å
• b: 10.2623 ± 0.0003 Å
• c: 19.6717 ± 0.0006 Å
• α: 97.06 ± 0.002°
• β: 93.064 ± 0.003°
• γ: 106.882 ± 0.003°
• Cell volume: 1598.31 ± 0.09 ų
• Cell temperature: 100.02 ± 0.11 K
• Ambient diffraction temperature: 100.02 ± 0.11 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No