Information card for entry 7031493

Structure parameters

• Formula: C36 H36 Br2 I2 N6 Pd
• Calculated formula: C36 H36 Br2 I2 N6 Pd
• SMILES: C1(N(C(c2ccccc2)=NN1C(C)(C)C)c1ccc(cc1)Br)=[Pd](=C1N(C(c2ccccc2)=NN1C(C)(C)C)c1ccc(cc1)Br)(I)I
• 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: 19.283 ± 0.003 Å
• b: 12.104 ± 0.002 Å
• c: 18.228 ± 0.003 Å
• α: 90°
• β: 116.657 ± 0.002°
• γ: 90°
• Cell volume: 3802.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.331
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No