Information card for entry 7000879

Structure parameters

• Formula: C33 H35 Cl2 N2 P Pd S
• Calculated formula: C33 H35 Cl2 N2 P Pd S
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(=C1N(C=CN1CCSc1ccccc1)CCCC)(Cl)Cl
• Title of publication: Versatile coordination modes of novel hemilabile S-NHC ligands
• Authors of publication: Fliedel, Christophe; Schnee, Gilles; Braunstein, Pierre
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2474 - 2476
• a: 19.5332 ± 0.001 Å
• b: 9.1372 ± 0.0005 Å
• c: 20.1256 ± 0.0008 Å
• α: 90°
• β: 117.7 ± 0.002°
• γ: 90°
• Cell volume: 3180.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No