Information card for entry 4347978

Structure parameters

• Formula: C6 H2 B2 Br2 S4
• Calculated formula: C6 H2 B2 Br2 S4
• SMILES: B1(Sc2c(S1)cc1c(SB(S1)Br)c2)Br
• Title of publication: New Selective Synthesis of Dithiaboroles as a Viable Pathway to Functionalized Benzenedithiolenes and Their Complexes.
• Authors of publication: Schlindwein, Simon H.; Bader, Katharina; Sibold, Carlo; Frey, Wolfgang; Neugebauer, Petr; Orlita, Milan; Slageren, Joris van; Gudat, Dietrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 6186 - 6194
• a: 3.9679 ± 0.0006 Å
• b: 12.692 ± 0.002 Å
• c: 11.008 ± 0.0016 Å
• α: 90°
• β: 92.342 ± 0.005°
• γ: 90°
• Cell volume: 553.91 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No