Information card for entry 7700627

Structure parameters

• Formula: C34 H46 Br2 Cl6 N6
• Calculated formula: C34 H46 Br2 Cl6 N6
• 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: 9.35 ± 0.003 Å
• b: 16.797 ± 0.006 Å
• c: 25.649 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4028 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No