Information card for entry 4516674

Structure parameters

• Formula: C44 H56 Fe Li N2 O Si2
• Calculated formula: C44 H56 Fe Li N2 O Si2
• SMILES: [Fe]12345[CH]6=[CH]1c1c(cccc1)C(c1c6cccc1)[N]4([C@H]1C[Si](C)(C)C)[Li]([N]5([C@H]1C[Si](C)(C)C)C1c4c(cccc4)[CH]3=[CH]2c2ccccc12)[O](CC)CC.[Fe]12345[CH]6=[CH]1c1c(cccc1)C(c1c6cccc1)[N]4([C@@H]1C[Si](C)(C)C)[Li]([N]5([C@@H]1C[Si](C)(C)C)C1c4c(cccc4)[CH]3=[CH]2c2ccccc12)[O](CC)CC
• Title of publication: Low-Valent Iron Mono-Diazadiene Compounds: Electronic Structure and Catalytic Application
• Authors of publication: Lichtenberg, Crispin; Adelhardt, Mario; Gianetti, Thomas L.; Meyer, Karsten; de Bruin, Bas; Grützmacher, Hansjörg
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 6230
• a: 11.3913 ± 0.0005 Å
• b: 26.6073 ± 0.0012 Å
• c: 13.8664 ± 0.0007 Å
• α: 90°
• β: 103.752 ± 0.005°
• γ: 90°
• Cell volume: 4082.3 ± 0.3 ų
• Cell temperature: 102 ± 1 K
• Ambient diffraction temperature: 102 ± 1 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: 0.0976
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No