Information card for entry 1501551

Structure parameters

• Formula: C32 H48 N6 O4
• Calculated formula: C32 H48 N6 O4
• SMILES: c1cc(ccn1)c1ccc(cc1)c1nc(nc(n1)N)N.O=C(O)CCCCCCCC.O=C(O)CCCCCCCC
• Title of publication: Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids
• Authors of publication: Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2011
• Journal volume: 115
• Pages of publication: 12908 - 12919
• a: 58.554 ± 0.007 Å
• b: 7.9545 ± 0.001 Å
• c: 14.0407 ± 0.0015 Å
• α: 90°
• β: 102.299 ± 0.005°
• γ: 90°
• Cell volume: 6389.6 ± 1.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1553
• Residual factor for significantly intense reflections: 0.0981
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.2954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No