Information card for entry 1501546

Structure parameters

• Formula: C17 H26 N6 O2
• Calculated formula: C17 H26 N6 O2
• SMILES: c1cccc(c2nc(nc(n2)N)N)n1.C(=O)(CCCCCCCC)O
• 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: 8.0471 ± 0.0004 Å
• b: 10.3951 ± 0.0005 Å
• c: 11.689 ± 0.0005 Å
• α: 67.342 ± 0.002°
• β: 85.03 ± 0.002°
• γ: 89.545 ± 0.002°
• Cell volume: 898.59 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No