Information card for entry 7031495

Structure parameters

• Formula: C28 H37 Cl2 N5 Pd
• Calculated formula: C28 H37 Cl2 N5 Pd
• SMILES: C1(=[Pd](Cl)(Cl)[N]#CC)N(C(C)(C)C)N=C(c2ccccc2)N1c1c(cccc1C(C)C)C(C)C.C(#N)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: 15.164 ± 0.003 Å
• b: 11.158 ± 0.0017 Å
• c: 35.432 ± 0.005 Å
• α: 90°
• β: 99.668 ± 0.006°
• γ: 90°
• Cell volume: 5909.9 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No