Information card for entry 7116880

Structure parameters

• Formula: C33 H53 Cl P2 Pd
• Calculated formula: C33 H53 Cl P2 Pd
• SMILES: [Pd]12([P](c3c(ccc(C(C)(C)C)c3)C1c1c(cc(cc1)C(C)(C)C)[P]2(C(C)C)C(C)C)(C(C)C)C(C)C)Cl
• Title of publication: Frustrated Lewis pair-like reactions of nucleophilic palladium carbenes with B(C6F5)3
• Authors of publication: Peng Cui; Cezar C. Comanescu; Vlad M. Iluc
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6206
• a: 12.3466 ± 0.0007 Å
• b: 11.6819 ± 0.0007 Å
• c: 23.5089 ± 0.0014 Å
• α: 90°
• β: 91.4208 ± 0.0009°
• γ: 90°
• Cell volume: 3389.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No