Information card for entry 4075241

Structure parameters

• Formula: C31 H33 Br2 N2 P Pd
• Calculated formula: C31 H33 Br2 N2 P Pd
• SMILES: [Pd](Br)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(c2ccccc2N1C(C)C)C(C)C
• Title of publication: Palladium(II) Complexes of a Sterically Bulky, Benzannulated N-Heterocyclic Carbene with Unusual Intramolecular C−H···Pd and Ccarbene···Br Interactions and Their Catalytic Activities
• Authors of publication: Huynh, Han Vinh; Han, Yuan; Ho, Joanne Hui Hui; Tan, Geok Kheng
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 3267
• a: 10.5155 ± 0.0005 Å
• b: 17.5035 ± 0.0007 Å
• c: 16.4655 ± 0.0007 Å
• α: 90°
• β: 94.722 ± 0.001°
• γ: 90°
• Cell volume: 3020.3 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No