Information card for entry 1567092

Structure parameters

• Chemical name: [Fe(NMes)(N{Dipp}TMS)2]
• Formula: C39 H63 Fe N3 Si2
• Calculated formula: C39 H63 Fe N3 Si2
• SMILES: [Fe](N([Si](C)(C)C)c1c(C(C)C)cccc1C(C)C)(N([Si](C)(C)C)c1c(cccc1C(C)C)C(C)C)=Nc1c(cc(cc1C)C)C
• Title of publication: Between imide, imidyl and nitrene - an imido iron complex in two oxidation states.
• Authors of publication: Reith, Sascha; Demeshko, Serhiy; Battistella, Beatrice; Reckziegel, Alexander; Schneider, Christian; Stoy, Andreas; Lichtenberg, Crispin; Meyer, Franc; Munz, Dominik; Werncke, C. Gunnar
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 26
• Pages of publication: 7907 - 7913
• a: 19.2646 ± 0.0007 Å
• b: 16.7587 ± 0.0007 Å
• c: 24.952 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8055.7 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0953
• 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: No
• Has Fobs: No