Information card for entry 7029572

Structure parameters

• Chemical name: Bis-[2-{5-methyl-1H-pyrazol-3-yl}-6-2-{5-tertbutyl-1H-pyrazol-3-yl}pyridine]- iron(II) ditetrafluoroborate diethyl ether/2,2,2-trifluoroethanol solvate
• Formula: C42.9 H64.75 B2 F8.75 Fe N10 O2.85
• Calculated formula: C42.9 H64.75 B2 F8.75 Fe N10 O2.85
• Title of publication: Iron(ii) complexes of 2,6-di(1H-pyrazol-3-yl)-pyridine derivatives with hydrogen bonding and sterically bulky substituents.
• Authors of publication: Roberts, Thomas D.; Little, Marc A.; Kershaw Cook, Laurence J.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 20
• Pages of publication: 7577 - 7588
• a: 15.1739 ± 0.0005 Å
• b: 17.9832 ± 0.0006 Å
• c: 19.9978 ± 0.0007 Å
• α: 90°
• β: 95.117 ± 0.001°
• γ: 90°
• Cell volume: 5435.2 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1101
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2349
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No