Information card for entry 4086057

Structure parameters

• Formula: C38 H28 Br4 N4 Pd2
• Calculated formula: C38 H28 Br4 N4 Pd2
• SMILES: [Br]1[Pd]([Br][Pd]1(Br)=C1N(c2ccccc2)c2ccccc2N1c1ccccc1)(Br)=C1N(c2ccccc2)c2ccccc2N1c1ccccc1
• Title of publication: Mechanistic Elucidation of the Arylation of Non-SpectatorN-Heterocyclic Carbenes at Copper Using a Combined Experimental and Computational Approach
• Authors of publication: Williams, Thomas J.; Bray, Joshua T. W.; Lake, Benjamin R. M.; Willans, Charlotte E.; Rajabi, Nasir A.; Ariafard, Alireza; Manzini, Chiara; Bellina, Fabio; Whitwood, Adrian C.; Fairlamb, Ian J. S.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3497
• a: 18.5542 ± 0.0006 Å
• b: 9.561 ± 0.0002 Å
• c: 20.4815 ± 0.0007 Å
• α: 90°
• β: 99.08 ± 0.003°
• γ: 90°
• Cell volume: 3587.82 ± 0.19 ų
• Cell temperature: 110 ± 0.14 K
• Ambient diffraction temperature: 110 ± 0.14 K
• Number of distinct elements: 5
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No