Information card for entry 7710600

Structure parameters

• Common name: 3 - (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) percholrate
• Chemical name: 3 - (3,6-Di-tert-butylcatecholato)-(tris(2-pyridylmethyl)amine)-iron(iii) percholrate
• Formula: C32 H39 Cl Fe N4 O6.5
• Calculated formula: C32 H39 Cl Fe N4 O6.5
• 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: 8.3709 ± 0.0002 Å
• b: 10.3122 ± 0.0002 Å
• c: 19.7722 ± 0.0003 Å
• α: 97.511 ± 0.002°
• β: 92.574 ± 0.002°
• γ: 106.888 ± 0.002°
• Cell volume: 1612.97 ± 0.06 ų
• Cell temperature: 100.01 ± 0.11 K
• Ambient diffraction temperature: 100.01 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No