Information card for entry 4127037

Structure parameters

• Formula: C33 H42 N4 Ru
• Calculated formula: C33 H42 N4 Ru
• SMILES: [Ru]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: 10.2644 ± 0.0008 Å
• b: 11.3701 ± 0.0007 Å
• c: 14.0186 ± 0.001 Å
• α: 75.816 ± 0.003°
• β: 73.171 ± 0.004°
• γ: 89.508 ± 0.004°
• Cell volume: 1514.83 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1912
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No