Information card for entry 4322195

Structure parameters

• Formula: C42 H37 Cd N3 O2 P2 S2
• Calculated formula: C42 H37 Cd N3 O2 P2 S2
• SMILES: [Cd]12(Sc3ccccc3P(=[O]1)(c1ccccc1)c1ccccc1)Sc1ccccc1P(=[O]2)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC
• Title of publication: Synthesis and Characterization of Zinc and Cadmium Compounds with Arenephosphinothiol Ligands. Crystal and Molecular Structures of [Cd2{2-(Ph2PO)C6H4S}4], [Zn{2-(Ph2P)-6-(Me3Si)C6H3S}2], [Cd{2-(Ph2PO)-6-(Me3Si)C6H3S}2(CH3OH)], and [Zn{PhPO(C6H4S-2)2}(bipy)]
• Authors of publication: Paulo Pérez-Lourido; Jaime Romero; José A. García-Vázquez; Antonio Sousa; Kevin P. Maresca; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3709 - 3715
• a: 13.578 ± 0.0002 Å
• b: 13.8505 ± 0.0002 Å
• c: 13.9526 ± 0.0002 Å
• α: 106.622 ± 0.001°
• β: 109.693 ± 0.001°
• γ: 107.137 ± 0.001°
• Cell volume: 2133.3 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0577
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections: 0.1613
• Weighted residual factors for significantly intense reflections: 0.146
• Goodness-of-fit parameter for all reflections: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No