Information card for entry 4085311

Structure parameters

• Formula: C19 H22 Br N3 Pd
• Calculated formula: C19 H22 Br N3 Pd
• SMILES: [Pd]1(c2c(c3[n]1cccc3)cccc2)(Br)=C1N(C)C=CN1CCCC
• Title of publication: N-Heterocyclic-Carbene Complexes Readily Prepared from Di-μ-hydroxopalladacycles Catalyze the Suzuki Arylation of 9-Bromophenanthrene
• Authors of publication: Serrano, J. Luis; Pérez, José; García, Luis; Sánchez, Gregorio; García, Joaquín; Lozano, Pedro; Zende, Vidya; Kapdi, Anant
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 2
• Pages of publication: 522
• a: 29.29 ± 0.007 Å
• b: 29.304 ± 0.008 Å
• c: 8.847 ± 0.002 Å
• α: 90°
• β: 90.364 ± 0.005°
• γ: 90°
• Cell volume: 7593 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No