Information card for entry 7032855

Structure parameters

• Formula: C54 H72 I4 N4 Pd2
• Calculated formula: C54 H72 I4 N4 Pd2
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Pd]1(I)[I][Pd](=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([I]1)I
• Title of publication: Exceptionally efficient catalytic hydrodechlorination of persistent organic pollutants: application of new sterically shielded palladium carbene complexes.
• Authors of publication: Saberov, Vagiz Sh; Evans, Daniel A.; Korotkikh, Nikolai I.; Cowley, Alan H.; 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: 48
• Pages of publication: 18117 - 18122
• a: 16.259 ± 0.0003 Å
• b: 17.119 ± 0.0004 Å
• c: 21.246 ± 0.0003 Å
• α: 81.49 ± 0.004°
• β: 75.16 ± 0.004°
• γ: 89.228 ± 0.004°
• Cell volume: 5651.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No