Information card for entry 1544695

Structure parameters

• Chemical name: 7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine
• Formula: C13 H8 Br N3 S2
• Calculated formula: C13 H8 Br N3 S2
• SMILES: Brc1cc2nc(SCC#C)c(SCC#C)nc2nc1
• Title of publication: 7-Bromo-2,3-bis[(prop-2-yn-1-yl)sulfanyl]pyrido[2,3-<i>b</i>]pyrazine
• Authors of publication: Sikine, Meriem; Mague, Joel T.; Kandri Rodi, Youssef; Essassi, El Mokhtar; Ouzidan, Younes
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161881
• a: 4.2159 ± 0.0001 Å
• b: 16.773 ± 0.0005 Å
• c: 19.4656 ± 0.0005 Å
• α: 90°
• β: 91.149 ± 0.001°
• γ: 90°
• Cell volume: 1376.2 ± 0.06 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: 0.0354
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes