Information card for entry 4127035

Structure parameters

• Formula: C29 H33 Fe N3 O
• Calculated formula: C29 H33 Fe N3 O
• SMILES: [Fe]12345([n]6ccccc6C=C6N1C=CN6c1c(cc(cc1C)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)C#[O]
• 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: 7.3251 ± 0.0005 Å
• b: 15.5411 ± 0.0009 Å
• c: 21.9323 ± 0.0013 Å
• α: 90°
• β: 97.299 ± 0.004°
• γ: 90°
• Cell volume: 2476.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No