Information card for entry 1568859

Structure parameters

• Formula: C32 H26 N3 O P Pd S
• Calculated formula: C32 H26 N3 O P Pd S
• SMILES: [Pd]12(N(NC(=[S]1)Nc1ccccc1)C(=O)c1c2cccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Orthometallated Pd(ii) C^N^S pincer complex catalyzed sustainable synthesis of bis(indolyl)methanes via acceptorless dehydrogenative coupling of alcohols
• Authors of publication: Clinton, Savarimuthu Selvan; Ramesh, Rengan; Malecki, Jan Grzegorz
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3358 - 3365
• a: 9.848 ± 0.0004 Å
• b: 11.6412 ± 0.0005 Å
• c: 14.0807 ± 0.0006 Å
• α: 71.591 ± 0.004°
• β: 74.372 ± 0.004°
• γ: 75.139 ± 0.004°
• Cell volume: 1448.83 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No