Information card for entry 2016513

Structure parameters

• Chemical name: {2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-ylmethyl]-6-(3,5-dimethyl-1H-pyrazol- 1-ylmethyl)pyridine}methylpalladium(II) tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
• Formula: C50 H30 B F30 N5 Pd
• Calculated formula: C50 H30 B F29.997 N5 Pd
• Title of publication: Positional disorder manifested as compositional in a pseudo-<i>C</i>~2~-symmetrical Pd complex
• Authors of publication: Guzei, Ilia A.; Spencer, Lara C.; Ojwach, Stephen O.; Darkwa, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: m114 - m116
• a: 10.9194 ± 0.0004 Å
• b: 18.0256 ± 0.0007 Å
• c: 27.1635 ± 0.0011 Å
• α: 90°
• β: 96.865 ± 0.001°
• γ: 90°
• Cell volume: 5308.2 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes