Information card for entry 2004321

Structure parameters

• Formula: C17 H12 Br2 S5
• Calculated formula: C17 H12 Br2 S5
• SMILES: Brc1ccc(cc1)CSC1SC(=S)SC=1SCc1ccc(cc1)Br
• Title of publication: 4,5-Bis(4-bromobenzylthio)-1,3-dithiole-2-thione
• Authors of publication: Yu, W.-T.; Qi, F.; Hong, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2606 - 2608
• a: 5.487 ± 0.003 Å
• b: 10.51 ± 0.004 Å
• c: 17.796 ± 0.009 Å
• α: 100.61 ± 0.04°
• β: 96.03 ± 0.04°
• γ: 97.23 ± 0.04°
• Cell volume: 992 ± 0.9 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.074
• Goodness-of-fit parameter for significantly intense reflections: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No