Information card for entry 7028912

Structure parameters

• Chemical name: [K(2,2,2-crypt)][Fe(Et3Al:aIPr-H)(aIPr-H)(mes)]*0.5THF
• Formula: C89 H136 Al Fe K N6 O6.5
• Calculated formula: C89 H136 Al Fe K N6 O6.5
• Title of publication: Iron(ii) complexes of ditopic carbanionic carbenes.
• Authors of publication: Musgrave, Rebecca A.; Turbervill, Robert S. P.; Irwin, Mark; Herchel, Radovan; Goicoechea, Jose M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4335 - 4344
• a: 10.8094 ± 0.0001 Å
• b: 25.7657 ± 0.0004 Å
• c: 31.1703 ± 0.0004 Å
• α: 90°
• β: 94.291 ± 0.001°
• γ: 90°
• Cell volume: 8656.96 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No