Information card for entry 4085310

Structure parameters

• Formula: C27 H26 N4 O4 Pd S
• Calculated formula: C27 H26 N4 O4 Pd S
• SMILES: [Pd]1([n]2ccccc2C(=O)c2c1cccc2)(N1S(=O)(=O)c2c(C1=O)cccc2)=C1N(C=CN1CCCC)C
• 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: 8.1278 ± 0.0004 Å
• b: 18.991 ± 0.0009 Å
• c: 17.1607 ± 0.0008 Å
• α: 90°
• β: 100.85 ± 0.002°
• γ: 90°
• Cell volume: 2601.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No