Information card for entry 4025923

Structure parameters

• Formula: C59 H56 Cl2 N36 O2 S2
• Calculated formula: C59 H56 Cl2 N36 O2 S2
• SMILES: c1(nc(c2ccnc3c2ccc2c3nccc2c2nc(nc(n2)N)N)nc(n1)N)N.c1(nc(nc(c2ccnc3c2ccc2c3nccc2c2nc(nc(n2)N)N)n1)N)N.c1(N)nc(N)nc(c2ccnc3c2ccc2c3nccc2c2nc(nc(n2)N)N)n1.S(=O)(C)C.S(=O)(C)C.C(Cl)Cl
• 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: 14.5409 ± 0.0013 Å
• b: 14.7369 ± 0.0012 Å
• c: 21.9376 ± 0.0017 Å
• α: 84.221 ± 0.004°
• β: 82.535 ± 0.004°
• γ: 69.26 ± 0.004°
• Cell volume: 4351.5 ± 0.6 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: 0.0707
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No