Information card for entry 4120785

Structure parameters

• Formula: C23 H56 Fe N4 Si4
• Calculated formula: C23 H56 Fe N4 Si4
• SMILES: [Fe](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)=C1N(C=CN1C(C)(C)C)C(C)(C)C
• Title of publication: Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes
• Authors of publication: Benjamin M. Day; Thomas Pugh; Daniël Hendriks; Célia Fonseca Guerra; David J. Evans; F. Matthias Bickelhaupt; Richard A. Layfield
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13338 - 13341
• a: 11.6319 ± 0.0004 Å
• b: 17.3172 ± 0.0005 Å
• c: 17.0078 ± 0.0006 Å
• α: 90°
• β: 103.551 ± 0.003°
• γ: 90°
• Cell volume: 3330.54 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes