Information card for entry 2102929

Structure parameters

• Formula: C4 Br4 S
• Calculated formula: C4 Br4 S
• SMILES: Brc1sc(c(c1Br)Br)Br
• Title of publication: Structures of tetrabromothiophene and tetrabromoselenophene: the influence of the heteroatom on the heterophene packing
• Authors of publication: Helmholdt, Robert B.; Sonneveld, Ed J.; Vande Velde, Christophe M. L.; Blockhuys, Frank; Lenstra, Albert T. H.; Geise, Herman J.; Peschar, René
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: 783 - 790
• a: 12.6482 ± 0.0009 Å
• b: 4.0362 ± 0.0003 Å
• c: 16.3411 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 834.22 ± 0.17 ų
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Goodness-of-fit parameter for all reflections: 2.51
• Diffraction radiation wavelength: 1.25011 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No