Information card for entry 4311985

Structure parameters

• Formula: C30 H44 Cl2 N6 O2 Pd2 S6
• Calculated formula: C30 H44 Cl2 N6 O2 Pd2 S6
• SMILES: C1CNC2c3c4[Pd]([S]=2)([S]=C(c4ccc3)NCCN(CCNC2c3c4[Pd]([S]=2)([S]=C(c4ccc3)NCCN1C)Cl)C)Cl.CS(C)=O.CS(C)=O
• Title of publication: Ditopic Double Pincer Palladacycle Catalyst for C-C Coupling
• Authors of publication: Md. Alamgir Hossain; Simone Lucarini; Douglas Powell; Kristin Bowman-James
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7275 - 7277
• a: 11.3723 ± 0.0012 Å
• b: 8.4284 ± 0.0009 Å
• c: 19.977 ± 0.002 Å
• α: 90°
• β: 93.289 ± 0.002°
• γ: 90°
• Cell volume: 1911.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No