Information card for entry 4300936

Structure parameters

• Formula: C7 H8 O2 S
• Calculated formula: C7 H8 O2 S
• SMILES: c1(c(c(=S)cco1)O)CC
• Title of publication: Group 13 and Lanthanide Complexes with Mixed O,S Anionic Ligands Derived from Maltol
• Authors of publication: Monga, Vishakha; Patrick, Brian O.; Orvig, Chris
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2666 - 2677
• a: 7.2552 ± 0.0008 Å
• b: 16.096 ± 0.002 Å
• c: 12.8722 ± 0.0018 Å
• α: 90°
• β: 101.913 ± 0.005°
• γ: 90°
• Cell volume: 1470.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No