Information card for entry 7031494

Structure parameters

• Formula: C24 H31 N3
• Calculated formula: C24 H31 N3
• SMILES: [C]1N(C(c2ccccc2)=NN1C(C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Syntheses of sterically shielded stable carbenes of the 1,2,4-triazole series and their corresponding palladium complexes: efficient catalysts for chloroarene hydrodechlorination.
• Authors of publication: Glinyanaya, Nataliya V.; Saberov, Vagiz Sh; Korotkikh, Nikolai I.; Cowley, Alan H.; Butorac, Rachel R.; Evans, Daniel A.; Pekhtereva, Tatyana M.; Popov, Anatolii F.; Shvaika, Oles P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16227 - 16237
• a: 13.988 ± 0.005 Å
• b: 10.458 ± 0.004 Å
• c: 15.065 ± 0.005 Å
• α: 90°
• β: 90.96 ± 0.005°
• γ: 90°
• Cell volume: 2203.5 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No