Information card for entry 4347979

Structure parameters

• Formula: C9 H9 B2 Br3 S4
• Calculated formula: C9 H9 B2 Br3 S4
• SMILES: BrB1Sc2c(S1)ccc1[S]([B](Br)(Br)Sc21)C(C)C
• 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: 7.6486 ± 0.0006 Å
• b: 14.1797 ± 0.0009 Å
• c: 15.0546 ± 0.0012 Å
• α: 90°
• β: 96.171 ± 0.002°
• γ: 90°
• Cell volume: 1623.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No