Information card for entry 2018285

Structure parameters

• Chemical name: 4,5-bis(bromomethyl)-1,3-dithiol-2-one
• Formula: C5 H4 Br2 O S2
• Calculated formula: C5 H4 Br2 O S2
• SMILES: BrCC1SC(=O)SC=1CBr
• Title of publication: The dithiolene ligand and tetrathiafulvalene precursor molecules 4,5-bis(bromomethyl)-1,3-dithiol-2-one and 4,5-bis[(dihydroxyphosphoryl)methyl]-1,3-dithiol-2-one
• Authors of publication: Arumugam, Kuppuswamy; Clark, Daniel Seth; Mague, Joel T.; Donahue, James P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o446 - o449
• a: 14.9026 ± 0.0015 Å
• b: 7.8804 ± 0.0008 Å
• c: 7.4012 ± 0.0007 Å
• α: 90°
• β: 104.836 ± 0.001°
• γ: 90°
• Cell volume: 840.21 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.018
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes