Information card for entry 4084459

Structure parameters

• Formula: C32 H45 N P2 Pd
• Calculated formula: C32 H45 N P2 Pd
• SMILES: [Pd]12([P](c3c(C2c2c([P]1(C(C)C)C(C)C)cccc2)cccc3)(C(C)C)C(C)C)Nc1ccc(cc1)C
• Title of publication: Synthesis and Reactivity of a Nucleophilic Palladium(II) Carbene
• Authors of publication: Comanescu, Cezar C.; Iluc, Vlad M.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 21
• Pages of publication: 6059
• a: 10.6205 ± 0.0012 Å
• b: 13.0337 ± 0.0014 Å
• c: 21.568 ± 0.002 Å
• α: 90°
• β: 96.867 ± 0.002°
• γ: 90°
• Cell volume: 2964.1 ± 0.5 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: 0.0242
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No