Information card for entry 4066393

Structure parameters

• Formula: C29 H36 F3 N5 O3 Pd S
• Calculated formula: C29 H36 F3 N5 O3 Pd S
• SMILES: [Pd]123([n]4nn(cc4CN4C=1N(C=C4)c1c(C)cc(C)cc1C)C14CC5CC(C1)CC(C4)C5)C[CH]2=[CH2]3.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Modular Synthesis of Bidentate Triazolyl-Functionalized N-Heterocyclic Carbenes and Their Palladium Complexes
• Authors of publication: Warsink, Stefan; Drost, Ruben M.; Lutz, Martin; Spek, Anthony L.; Elsevier, Cornelis J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 14
• Pages of publication: 3109
• a: 9.5963 ± 0.0002 Å
• b: 11.0135 ± 0.0002 Å
• c: 16.1259 ± 0.0004 Å
• α: 70.3568 ± 0.001°
• β: 76.7089 ± 0.0011°
• γ: 67.2874 ± 0.001°
• Cell volume: 1470.81 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No