Information card for entry 4025924

Structure parameters

• Formula: C22 H26 N12 O2 S2
• Calculated formula: C22 H26 N12 O2 S2
• SMILES: c12c(cccn2)c(c(c2c1nccc2)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.S(=O)(C)C.S(=O)(C)C
• 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: 11.0524 ± 0.0002 Å
• b: 11.1745 ± 0.0002 Å
• c: 11.6989 ± 0.0003 Å
• α: 88.33 ± 0.001°
• β: 67.213 ± 0.001°
• γ: 76.467 ± 0.001°
• Cell volume: 1292.07 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.057
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No