Information card for entry 4101716

Structure parameters

• Formula: C81 H144 La3 N15 Si6
• Calculated formula: C81 H144 La3 N15 Si6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[La]167892345(N=N#[N][La]2345%10%11%12%13([c]%14([c]2([c]3([c]4([c]5%14C)C)C)C)C)(N=N#[N][La]2345%14%15%16%17([c]%18([c]2([c]3([c]4([c]5%18C)C)C)C)C)(N=N#[N]9)([c]2([c]%14([c]%15([c]%16([c]%172C)C)C)C)C)C#[N]N([Si](C)(C)C)[Si](C)(C)C)([c]2([c]%10([c]%11([c]%12([c]%132C)C)C)C)C)C#[N]N([Si](C)(C)C)[Si](C)(C)C)([c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C#[N]N([Si](C)(C)C)[Si](C)(C)C)C)C)C)C
• Title of publication: Organolanthanide-based synthesis of 1,2,3-triazoles from nitriles and diazo compounds.
• Authors of publication: Evans, William J.; Montalvo, Elizabeth; Champagne, Timothy M.; Ziller, Joseph W.; DiPasquale, Antonio G.; Rheingold, Arnold L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 16 - 17
• a: 20.4393 ± 0.001 Å
• b: 20.4393 ± 0.001 Å
• c: 14.4731 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5236.3 ± 0.6 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No