Information card for entry 7031407

Structure parameters

• Formula: C23 H21 O2 P Pd S
• Calculated formula: C23 H21 O2 P Pd S
• SMILES: [Pd]12(OC(=CC(=[O]1)C)C)[S]=P(c1c2cccc1)(c1ccccc1)c1ccccc1
• Title of publication: ortho-Metallated triphenylphosphine chalcogenide complexes of platinum and palladium: synthesis and catalytic activity.
• Authors of publication: Privér, Steven H; Bennett, Martin A.; Willis, Anthony C.; Pottabathula, Srinivas; Lakshmi Kantam, M.; Bhargava, Suresh K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 31
• Pages of publication: 12000 - 12012
• a: 9.158 ± 0.0002 Å
• b: 16.9618 ± 0.0003 Å
• c: 27.7043 ± 0.0006 Å
• α: 90°
• β: 90.7247 ± 0.0012°
• γ: 90°
• Cell volume: 4303.14 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No