Information card for entry 2211287

Structure parameters

• Chemical name: 3,3'-(Butane-1,4-diyldithio)bis(5-phenyl-1,2,4-triazine)
• Formula: C22 H20 N6 S2
• Calculated formula: C22 H20 N6 S2
• SMILES: C(CSc1nncc(n1)c1ccccc1)CCSc1nncc(n1)c1ccccc1
• Title of publication: 3,3'-(Butane-1,4-diyldithio)bis(5-phenyl-1,2,4-triazine)
• Authors of publication: Li-Rong Wen; Jian-Xia Zhou; En-Tao Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5399 - o5400
• a: 10.323 ± 0.005 Å
• b: 11.434 ± 0.006 Å
• c: 9.562 ± 0.005 Å
• α: 90°
• β: 113.553 ± 0.008°
• γ: 90°
• Cell volume: 1034.6 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes