Information card for entry 4315968

Structure parameters

• Chemical name: [K(2,2,2-crypt)][Fe(C9H11)3]*cyclohexane
• Formula: C51 H81 Fe K N2 O6
• Calculated formula: C51 H81 Fe K N2 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: 24.2771 ± 0.0002 Å
• b: 14.9508 ± 0.0001 Å
• c: 28.5112 ± 0.0003 Å
• α: 90°
• β: 97.664 ± 0.001°
• γ: 90°
• Cell volume: 10256 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No