Information card for entry 7000808

Structure parameters

• Formula: C22 H27 Br2 N3 Pd
• Calculated formula: C22 H27 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)C#[N]c1c(cccc1C)C
• Title of publication: Mixed carbene‒isocyanide Pd(ii) complexes: synthesis, structures and reactivity towards nucleophiles
• Authors of publication: Han, Yuan; Huynh, Han Vinh
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2201 - 2209
• a: 8.8532 ± 0.0004 Å
• b: 10.2693 ± 0.0004 Å
• c: 14.0845 ± 0.0006 Å
• α: 79.137 ± 0.001°
• β: 77.321 ± 0.001°
• γ: 70.045 ± 0.001°
• Cell volume: 1165.24 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No