Information card for entry 7016823

Structure parameters

• Formula: C127.5 H119 Br2 N4 O8 Pd
• Calculated formula: C127.5 H119 Br2 N4 O8 Pd
• Title of publication: Calix[4]arenes with one and two N-linked imidazolium units as precursors of N-heterocyclic carbene complexes. Coordination chemistry and use in Suzuki-Miyaura cross-coupling.
• Authors of publication: Brenner, Eric; Matt, Dominique; Henrion, Mickaël; Teci, Matthieu; Toupet, Loïc
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 38
• Pages of publication: 9889 - 9898
• a: 21.6895 ± 0.0004 Å
• b: 21.7815 ± 0.0003 Å
• c: 23.3319 ± 0.0004 Å
• α: 90°
• β: 106.156 ± 0.002°
• γ: 90°
• Cell volume: 10587.4 ± 0.3 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No