Information card for entry 4347981

Structure parameters

• Formula: C9 H10 B2 Br4 S3
• Calculated formula: C9 H10 B2 Br4 S3
• SMILES: BrB1Sc2c(S1)c([S]([B](Br)(Br)Br)C(C)C)ccc2
• 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: 21.395 ± 0.004 Å
• b: 10.626 ± 0.002 Å
• c: 15.892 ± 0.003 Å
• α: 90°
• β: 112.32 ± 0.03°
• γ: 90°
• Cell volume: 3342.2 ± 1.3 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: 0.0715
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No