Information card for entry 4025920

Structure parameters

• Formula: C20 H26 N12 O2 S2
• Calculated formula: C20 H26 N12 O2 S2
• Title of publication: Syntheses and Structures of Isomeric Diaminotriazinyl-Substituted 2,2'-Bipyridines and 1,10-Phenanthrolines
• Authors of publication: Adam Duong; Thierry Maris; Olivier Lebel; James D. Wuest
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1333 - 1341
• a: 7.9366 ± 0.0014 Å
• b: 16.99 ± 0.001 Å
• c: 19.563 ± 0.001 Å
• α: 90°
• β: 113.204 ± 0.009°
• γ: 90°
• Cell volume: 2424.5 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0544
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No