Information card for entry 7041522

Structure parameters

• Formula: C33 H54 Fe N3 Si2
• Calculated formula: C33 H54 Fe N3 Si2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Heteroleptic, two-coordinate [M(NHC){N(SiMe3)2}] (M = Co, Fe) complexes: synthesis, reactivity and magnetism rationalized by an unexpected metal oxidation state.
• Authors of publication: Danopoulos, Andreas A.; Braunstein, Pierre; Monakhov, Kirill Yu; van Leusen, Jan; Kögerler, Paul; Clémancey, Martin; Latour, Jean-Marc; Benayad, Anass; Tromp, Moniek; Rezabal, Elixabete; Frison, Gilles
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1163 - 1171
• a: 12.844 ± 0.003 Å
• b: 13.622 ± 0.003 Å
• c: 22.059 ± 0.005 Å
• α: 90°
• β: 108.821 ± 0.011°
• γ: 90°
• Cell volume: 3653.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1404
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.3021
• Weighted residual factors for all reflections included in the refinement: 0.3378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No