Information card for entry 7151069

Structure parameters

• Common name: Thiocarbamate thioanhydride
• Formula: C6 H12 N2 S1.97 Se1.03
• Calculated formula: C6 H12 N2 S1.971 Se1.029
• Title of publication: The synthesis of 1-thia-6-oxa-6alambda(4)-seleno-3-azapentalene and a 3H-1,2,4-dithiazole.
• Authors of publication: Koketsu, Mamoru; Otsuka, Toshihiro; Swenson, Dale; Ishihara, Hideharu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 613 - 616
• a: 10.1624 ± 0.001 Å
• b: 7.4766 ± 0.0007 Å
• c: 14.124 ± 0.0014 Å
• α: 90°
• β: 111.027 ± 0.005°
• γ: 90°
• Cell volume: 1001.69 ± 0.17 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No