Information card for entry 4068045

Structure parameters

• Formula: C21 H29 Br2 N3 O2 Pd S2
• Calculated formula: C21 H29 Br2 N3 O2 Pd S2
• SMILES: [Pd]1(=C2N(c3c(C)cc(C)cc3C)C=CN2c2cccc[n]12)(Br)Br.S(=O)(C)C.S(=O)(C)C
• Title of publication: Palladium Carbene Complexes for Selective Alkene Di- and Oligomerization
• Authors of publication: Khlebnikov, Vsevolod; Meduri, Angelo; Mueller-Bunz, Helge; Montini, Tiziano; Fornasiero, Paolo; Zangrando, Ennio; Milani, Barbara; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 976
• a: 8.2527 ± 0.0009 Å
• b: 9.1301 ± 0.001 Å
• c: 17.0048 ± 0.0018 Å
• α: 92.466 ± 0.002°
• β: 93.487 ± 0.002°
• γ: 97.665 ± 0.002°
• Cell volume: 1265.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No