Information card for entry 4127039

Structure parameters

• Formula: C33 H42 Fe N4
• Calculated formula: C33 H42 Fe N4
• SMILES: [Fe]12345(n6ccccc6=CN6C=1N(C=C6)c1c(cc(cc1C)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[N]C(C)(C)C
• Title of publication: Unusual Rearrangement of an N-Donor-Functionalized N-Heterocyclic Carbene Ligand on Group 8 Metals.
• Authors of publication: Liang, Qiuming; Salmon, Andrew; Kim, Patrick Jinhyung; Yan, Linfan; Song, Datong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 14.2636 ± 0.0008 Å
• b: 13.1137 ± 0.0008 Å
• c: 16.3193 ± 0.0007 Å
• α: 90°
• β: 107.924 ± 0.003°
• γ: 90°
• Cell volume: 2904.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0767
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No