Information card for entry 4321820

Structure parameters

• Formula: C42 H41 In N2 P2 S4
• Calculated formula: C42 H41 In N2 P2 S4
• SMILES: [In]1234([P](c5ccccc5)(c5c(S1)cccc5)c1c(S2)cccc1)[P](c1ccccc1)(c1c(S3)cccc1)c1c(S4)cccc1.[N+](C)(C)(C)C.N#CC
• Title of publication: Synthesis and Characterization of Indium Compounds with Phosphinothiol Ligands. The Crystal and Molecular Structures of [In{2-(Ph2P)C6H4S}3], [In{2-(Ph2P)-6-(Me3Si)C6H3S}2{2-(Ph2PO)-6-(Me3Si)C6H3S}], and [NMe4][In{PhP(C6H4S-2)2}2].CH3CN
• Authors of publication: Paulo Pérez-Lourido; Jaime Romero; José Arturo García-Vázquez; Antonio Sousa; Kevin Maresca; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1293 - 1298
• a: 13.0052 ± 0.0002 Å
• b: 11.224 ± 0.0002 Å
• c: 14.307 ± 0.0003 Å
• α: 90°
• β: 93.19 ± 0.001°
• γ: 90°
• Cell volume: 2085.16 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.0869
• Goodness-of-fit parameter for all reflections: 1.122
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No