Information card for entry 4312499

Structure parameters

• Formula: C6 H6 O2 S
• Calculated formula: C6 H6 O2 S
• SMILES: c1(=S)ccoc(C)c1O
• Title of publication: Metal Complexes of the trans-Influencing Ligand Thiomaltol
• Authors of publication: Jana A. Lewis; David T. Puerta; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7455 - 7459
• a: 5.3629 ± 0.0004 Å
• b: 8.6723 ± 0.0007 Å
• c: 13.5524 ± 0.0011 Å
• α: 90°
• β: 99.858 ± 0.001°
• γ: 90°
• Cell volume: 621 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No