Information card for entry 1563905

Structure parameters

• Formula: C104 H85 Cl5 N2 Pd
• Calculated formula: C104 H85 Cl5 N2 Pd
• SMILES: [Pd]12(Cl)(=C3N(C=CN3c3c(cc(C(c4ccccc4)c4ccccc4)cc3C(c3ccccc3)c3ccccc3)C(c3ccccc3)c3ccccc3)c3c(cc(C(c4ccccc4)c4ccccc4)cc3C(c3ccccc3)c3ccccc3)C(c3ccccc3)c3ccccc3)C[CH]1=[CH]2c1ccccc1.ClCCl.ClCCl
• Title of publication: IPr# - Highly Hindered, Broadly Applicable N-Heterocyclic Carbenes
• Authors of publication: Zhao, Qun; Meng, Guangrong; Li, Guangchen; Flach, Carol R.; Mendelsohn, Richard; Lalancette, Roger A.; Szostak, Roman; Szostak, Michal
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.037 ± 0.001 Å
• b: 15.0707 ± 0.0011 Å
• c: 21.0521 ± 0.0015 Å
• α: 99.161 ± 0.004°
• β: 95.616 ± 0.005°
• γ: 102.56 ± 0.004°
• Cell volume: 4250.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No