Information card for entry 4025922

Structure parameters

• Formula: C18 H22 N12 O2
• Calculated formula: C18 H22 N12 O2
• SMILES: c1cc(cnc1c1ccc(cn1)c1nc(nc(n1)N)N)c1nc(nc(n1)N)N.CO.CO
• 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: 15.4348 ± 0.0004 Å
• b: 5.1653 ± 0.0002 Å
• c: 12.6502 ± 0.0003 Å
• α: 90°
• β: 95.858 ± 0.001°
• γ: 90°
• Cell volume: 1003.28 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No