Information card for entry 7000877

Structure parameters

• Common name: Compound X
• Formula: C29 H35 Cl2 N2 P Pd S
• Calculated formula: C29 H35 Cl2 N2 P Pd S
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)=C1N(C=CN1CCSCC)CCCC
• 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: 12.8722 ± 0.0006 Å
• b: 17.6615 ± 0.0005 Å
• c: 18.3472 ± 0.0006 Å
• α: 90°
• β: 133.128 ± 0.002°
• γ: 90°
• Cell volume: 3044.2 ± 0.2 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: 0.083
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No