Information card for entry 7038291

Structure parameters

• Chemical name: bis(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)-iron(ii) bis(tetrafluoroborate) hemi(ethanol hydrate)
• Formula: C30.82 H33.26 B2 F8 Fe N10 O0.81
• Calculated formula: C30.82 H33.26 B2 F8 Fe N10 O0.81
• Title of publication: A mononuclear iron(ii) complex: cooperativity, kinetics and activation energy of the solvent-dependent spin transition.
• Authors of publication: Bushuev, Mark B.; Pishchur, Denis P.; Logvinenko, Vladimir A.; Gatilov, Yuri V.; Korolkov, Ilya V.; Shundrina, Inna K.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 107 - 120
• a: 46.241 ± 0.003 Å
• b: 8.214 ± 0.0005 Å
• c: 18.5849 ± 0.001 Å
• α: 90°
• β: 93.444 ± 0.004°
• γ: 90°
• Cell volume: 7046.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.1986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No