Information card for entry 1569776

Structure parameters

• Chemical name: (<i>Z</i>)-4,5-Dibromo-3,3,6,6-tetramethyl-2,3,6,7-tetrahydrothiepine-1,1-dione
• Formula: C10 H16 Br2 O2 S
• Calculated formula: C10 H16 Br2 O2 S
• SMILES: BrC1=C(Br)C(CS(=O)(=O)CC1(C)C)(C)C
• Title of publication: (<i>Z</i>)-4,5-Di-bromo-3,3,6,6-tetra-methyl-2,3,6,7-tetra-hydro-thiepine-1,1-dione.
• Authors of publication: Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: Pt 1
• Pages of publication: x230042
• a: 5.9685 ± 0.0004 Å
• b: 8.9642 ± 0.0006 Å
• c: 12.4927 ± 0.0009 Å
• α: 94.804 ± 0.006°
• β: 102.448 ± 0.005°
• γ: 99.356 ± 0.005°
• Cell volume: 639.09 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No