Information card for entry 7053043

Structure parameters

• Chemical name: 3-(2,2'-Bithiophen-5-yl)-1,2,4-triazine
• Formula: C11 H7 N3 S2
• Calculated formula: C11 H7 N3 S2
• SMILES: s1c(c2nnccn2)ccc1c1sccc1
• Title of publication: Synthesis, photophysics and electrochemistry of novel, nitrogen-containing heterocyclic derivatives
• Authors of publication: Branowska, Danuta; Chaciak, Bartosz; Siuchta, Olga; Olender, Ewa; Ledwon, Przemyslaw; Lapkowski, Mieczyslaw; Poronik, Eugenij; Wysocki, Waldemar; Karczmarzyk, Zbigniew; Skora, Lukasz; Filapek, Michał; Krompiec, Stanislaw; Urbanczyk-Lipkowska, Zofia; Kalicki, Przemyslaw
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 7
• Pages of publication: 1982
• a: 13.4965 ± 0.0005 Å
• b: 6.1169 ± 0.0003 Å
• c: 13.1345 ± 0.0005 Å
• α: 90°
• β: 95.157 ± 0.002°
• γ: 90°
• Cell volume: 1079.95 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No