Information card for entry 4025919

Structure parameters

• Formula: C23 H27 Cl3 N12 O2 S2
• Calculated formula: C23 H27 Cl3 N12 O2 S2
• SMILES: n1c2c(cc(c1)c1nc(nc(n1)N)N)ccc1c2ncc(c1)c1nc(nc(n1)N)N.C(Cl)(Cl)Cl.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: 9.4341 ± 0.0004 Å
• b: 9.6042 ± 0.0005 Å
• c: 16.7333 ± 0.0013 Å
• α: 95.152 ± 0.005°
• β: 98.059 ± 0.004°
• γ: 111.604 ± 0.003°
• Cell volume: 1379.16 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1994
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No