Information card for entry 1545914

Structure parameters

• Formula: C43 H57 Br N6 Ni Si3
• Calculated formula: C43 H57 Br N6 Ni Si3
• SMILES: [Ni]123(Br)[n]4c([Si](C3([Si](C)(C)c3[n]1c1ccccc1n3C(C)C)[Si](C)(C)c1[n]2c2ccccc2n1C(C)C)(C)C)n(c1c4cccc1)C(C)C.c1ccccc1
• Title of publication: Tris[(1-isopropylbenzimidazol-2-yl)dimethylsilyl]methyl metal complexes, [TismPriBenz]M: a new class of metallacarbatranes, isomerization to a tris(N-heterocyclic carbene) derivative, and evidence for an inverted ligand field
• Authors of publication: Ruccolo, Serge; Rauch, Michael; Parkin, Gerard
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.702 ± 0.003 Å
• b: 18.819 ± 0.005 Å
• c: 18.915 ± 0.005 Å
• α: 90°
• β: 105.63 ± 0.004°
• γ: 90°
• Cell volume: 4354.2 ± 1.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.158
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No