Information card for entry 7210452

Structure parameters

• Formula: C9 H14 Cl3 N6 O P S3
• Calculated formula: C9 H12 Cl3 N6 O P S3
• SMILES: [Cl-].[Cl-].[Cl-].O.s1c([nH+]cc1P(c1sc([nH+]c1)N)c1sc([nH+]c1)N)N
• Title of publication: Thiazolyl-phosphine hydrochloride salts: effective auxiliary ligands for ruthenium-catalyzed nitrile hydration reactions and related amide bond forming processes in water
• Authors of publication: García-Álvarez, Rocío; Zablocka, Maria; Crochet, Pascale; Duhayon, Carine; Majoral, Jean-Pierre; Cadierno, Victorio
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 2447
• a: 15.0238 ± 0.0016 Å
• b: 11.6122 ± 0.001 Å
• c: 20.9195 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3649.6 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No