Information card for entry 1545910

Structure parameters

• Formula: C44 H60 Mg N6 Si3
• Calculated formula: C44 H60 Mg N6 Si3
• SMILES: [Si](C([Mg]123C)([Si](C)(c4[n]1c1ccccc1n4C(C)C)C)[Si](C)(C)c1[n]2c2c(n1C(C)C)cccc2)(C)(C)c1[n]3c2ccccc2n1C(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: 12.834 ± 0.0011 Å
• b: 17.1903 ± 0.0015 Å
• c: 20.4108 ± 0.0018 Å
• α: 90°
• β: 98.1684 ± 0.0013°
• γ: 90°
• Cell volume: 4457.4 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No