Information card for entry 1501550

Structure parameters

• Formula: C16 H24 N6 O2
• Calculated formula: C16 H24 N6 O2
• SMILES: O=C(O)CCCCCCC.c1cccc(c2nc(nc(n2)N)N)n1
• 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: 8.8653 ± 0.0004 Å
• b: 9.4282 ± 0.0004 Å
• c: 10.7014 ± 0.0005 Å
• α: 104.685 ± 0.002°
• β: 90.861 ± 0.002°
• γ: 98.832 ± 0.003°
• Cell volume: 853.62 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No