Information card for entry 1545908

Structure parameters

• Formula: C41 H59 Br N6 Ni O Si3
• Calculated formula: C41 H59 Br N6 Ni O 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.O1CCCC1
• 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: 9.4796 ± 0.0009 Å
• b: 15.2993 ± 0.0014 Å
• c: 15.5434 ± 0.0014 Å
• α: 89.381 ± 0.001°
• β: 78.419 ± 0.001°
• γ: 77.883 ± 0.001°
• Cell volume: 2158 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No