Information card for entry 4321764

Structure parameters

• Formula: C8 H7 K O2 S
• Calculated formula: C8 H7 K O2 S
• SMILES: [K+].[O-]C(=S)c1ccc(OC)cc1
• Title of publication: Facile Synthesis and Structure of Heavy Alkali Metal Thiocarboxylates: Structural Comparison with the Selenium and Tellurium Isologues
• Authors of publication: Osamu Niyomura; Shinzi Kato; Takahiro Kanda
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 507 - 518
• a: 20.858 ± 0.002 Å
• b: 10.88 ± 0.002 Å
• c: 7.743 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1757.2 ± 0.6 ų
• Cell temperature: 193.2 K
• Ambient diffraction temperature: 193.2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No