Information card for entry 1545911

Structure parameters

• Formula: C37 H51 Li N6 Si3
• Calculated formula: C37 H51 Li N6 Si3
• SMILES: [Si](C1([Si](C)(C)c2[n]3c4ccccc4n2C(C)C)[Si](C)(C)c2[n](c4ccccc4n2C(C)C)[Li]132)(C)(C)c1[n]2c2ccccc2n1C(C)C
• 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: 20.191 ± 0.002 Å
• b: 20.191 ± 0.002 Å
• c: 20.191 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8231.4 ± 1.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 197
• Hermann-Mauguin space group symbol: I 2 3
• Hall space group symbol: I 2 2 3
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No