Information card for entry 1543505

Structure parameters

• Chemical name: 3,4-Bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole
• Formula: C12 H6 Br2 N4 S
• Calculated formula: C12 H6 Br2 N4 S
• SMILES: Brc1ccc(c2c(c3cnc(Br)cc3)nsn2)cn1
• Title of publication: A second polymorph of 3,4-bis(6-bromopyridin-3-yl)-1,2,5-thiadiazole
• Authors of publication: Becker, Lisanne; Altenburger, Kai; Spannenberg, Anke; Arndt, Perdita; Rosenthal, Uwe
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 6
• Pages of publication: x160960
• a: 7.1617 ± 0.0004 Å
• b: 7.2787 ± 0.0004 Å
• c: 14.4257 ± 0.0008 Å
• α: 77.0382 ± 0.0009°
• β: 78.7453 ± 0.0008°
• γ: 61.5479 ± 0.0007°
• Cell volume: 640.88 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes