Information card for entry 7700626

Structure parameters

• Formula: C40 H46 Br0.43 Cl1.57 N6 Pd
• Calculated formula: C40 H46 Br0.428 Cl1.572 N6 Pd
• Title of publication: Synthesis and structural characterization of 20-membered macrocyclic rings bearing trans-chelating bis(N-heterocyclic carbene) ligands and the catalytic activity of their palladium(ii) complexes.
• Authors of publication: Thapa, Rajesh; Kilyanek, Stefan M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 33
• Pages of publication: 12577 - 12590
• a: 12.462 ± 0.017 Å
• b: 10.751 ± 0.015 Å
• c: 14.335 ± 0.019 Å
• α: 90°
• β: 103.665 ± 0.019°
• γ: 90°
• Cell volume: 1866 ± 4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No