Information card for entry 7040966

Structure parameters

• Formula: C38 H36 N3 O2 P Pd S
• Calculated formula: C36 H32 N3 O P Pd S
• SMILES: [Pd]12(c3c(C(=[N]2N=C(S1)NC)C)ccc(c1ccc(C(=O)C)cc1)c3)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Palladacycle catalysis: an innovation to the Suzuki-Miyaura cross-coupling reaction.
• Authors of publication: Lucio-Martínez, Fátima; Adrio, Luis A.; Polo-Ces, Paula; Ortigueira, Juan M.; Fernández, Jesús J; Adams, Harry; Pereira, M. Teresa; Vila, José M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17598 - 17601
• a: 10.7093 ± 0.0013 Å
• b: 11.0603 ± 0.0013 Å
• c: 15.9546 ± 0.0019 Å
• α: 107.932 ± 0.002°
• β: 95.926 ± 0.002°
• γ: 104.175 ± 0.002°
• Cell volume: 1710.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No