Information card for entry 4315967

Structure parameters

• Chemical name: [K(2,2,2-crypt)][Fe(2,2'bipy)(C9H11)2]
• Formula: C46 H66 Fe K N4 O6
• Calculated formula: C46 H66 Fe K N4 O6
• Title of publication: Experimental and Computational Study of the Structural and Electronic Properties of FeII(2,2'-bipyridine)(mes)2 and [FeII(2,2'-bipyridine)(mes)2]-, a Complex Containing a 2,2'-Bipyridyl Radical Anion
• Authors of publication: Mark Irwin; Rhiannon K. Jenkins; Mark S. Denning; Tobias Krämer; Fernande Grandjean; Gary J. Long; Radovan Herchel; John E. McGrady; Jose M. Goicoechea
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6160 - 6171
• a: 13.9644 ± 0.0001 Å
• b: 14.5989 ± 0.0001 Å
• c: 22.6777 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4623.19 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No