Information card for entry 7038289

Structure parameters

• Chemical name: bis(4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)-6-methylpyrimidine)-iron(ii) bis(tetrafluoroborate) ethanol hydrate
• Formula: C32 H38 B2 F8 Fe N10 O2
• Calculated formula: C32 H36 B2 F8 Fe N10 O2
• 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: 16.9811 ± 0.0004 Å
• b: 11.3326 ± 0.0003 Å
• c: 20.1037 ± 0.0006 Å
• α: 90°
• β: 105.433 ± 0.001°
• γ: 90°
• Cell volume: 3729.26 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No