Information card for entry 1567091

Structure parameters

• Chemical name: K{crypt}[Fe(NMes)(N{Dipp}TMS)2]
• Formula: C57 H99 Fe K N5 O6 Si2
• Calculated formula: C57 H99 Fe K N5 O6 Si2
• SMILES: [Fe](N([Si](C)(C)C)c1c(C(C)C)cccc1C(C)C)(N([Si](C)(C)C)c1c(C(C)C)cccc1C(C)C)[N]c1c(cc(cc1C)C)C.[K]1234567[O]8CC[N]97CC[O]2CC[O]1CC[N]6(CC[O]3CC8)CC[O]4CC[O]5CC9
• 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: 11.9424 ± 0.0004 Å
• b: 24.7899 ± 0.0009 Å
• c: 22.9964 ± 0.0009 Å
• α: 90°
• β: 95.974 ± 0.001°
• γ: 90°
• Cell volume: 6771.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No