Information card for entry 7029570

Structure parameters

• Chemical name: Bis-[2,6-bis{5-tertbutylcarboxamido-1H-pyrazol-3-yl}pyridine]iron(II) diperchlorate tris-acetonitrile solvate
• Formula: C48 H63 Cl2 Fe N17 O12
• Calculated formula: C48 H63 Cl2 Fe N17 O12
• 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: 12.995 ± 0.002 Å
• b: 13.3971 ± 0.0019 Å
• c: 19.304 ± 0.003 Å
• α: 104.696 ± 0.007°
• β: 100.401 ± 0.009°
• γ: 108.32 ± 0.008°
• Cell volume: 2959.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.2463
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No