Information card for entry 4127042

Structure parameters

• Formula: C57 H63 B N4 Ru
• Calculated formula: C57 H63 B N4 Ru
• SMILES: [Ru]12345([n]6ccccc6CN6C=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.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 8.9492 ± 0.0006 Å
• b: 26.3473 ± 0.0019 Å
• c: 20.6647 ± 0.0013 Å
• α: 90°
• β: 90.222 ± 0.003°
• γ: 90°
• Cell volume: 4872.4 ± 0.6 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: 0.1522
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No