Information card for entry 7016822

Structure parameters

• Formula: C66 H60 Cl4 I2 N4 O4 Pd
• Calculated formula: C66 H60 Cl4 I2 N4 O4 Pd
• SMILES: C(Cl)Cl.C(Cl)Cl.[Pd]1(I)(I)=C2N(c3cc4c(OCc5ccccc5)c(c3)Cc3cc(N5C=CN(C=15)C)cc(c3OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)C4)C=CN2C
• 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: 13.2867 ± 0.0002 Å
• b: 13.6636 ± 0.0002 Å
• c: 19.0656 ± 0.0003 Å
• α: 98.34 ± 0.001°
• β: 94.964 ± 0.001°
• γ: 117.181 ± 0.001°
• Cell volume: 3000.2 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No