Information card for entry 7002442

Structure parameters

• Formula: C51 H94 Cl6 N4 O2 Pd2 S4
• Calculated formula: C51 H94 Cl6 N4 O2 Pd2 S4
• SMILES: [Pd]12(Cl)[S]([C@@H](CN3C=2N(C=C3)C[C@H]([S]1C1CCCCC1)C(C)C)C(C)C)C1CCCCC1.[Cl-].ClCCl.O
• Title of publication: C2-Symmetric S/C/S ligands based on N-heterocyclic carbenes: a new ligand architecture for asymmetric catalysis
• Authors of publication: Iglesias-Sigüenza, Javier; Ros, Abel; Díez, Elena; Magriz, Antonio; Vázquez, Arcadio; Álvarez, Eleuterio; Fernández, Rosario; Lassaletta, José M.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 40
• Pages of publication: 8485 - 8488
• a: 10.2385 ± 0.0004 Å
• b: 10.2705 ± 0.0004 Å
• c: 17.2053 ± 0.0007 Å
• α: 84.804 ± 0.002°
• β: 82.038 ± 0.002°
• γ: 61.151 ± 0.001°
• Cell volume: 1568.82 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No