Information card for entry 4120784

Structure parameters

• Formula: C39 H72 Fe N4 Si4
• Calculated formula: C39 H72 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[n+](c1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(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: 11.8131 ± 0.0003 Å
• b: 16.6429 ± 0.0005 Å
• c: 23.3943 ± 0.0007 Å
• α: 90°
• β: 95.107 ± 0.002°
• γ: 90°
• Cell volume: 4581.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes