Information card for entry 4500020

Structure parameters

• Formula: C14 H12 N6
• Calculated formula: C14 H12 N6
• SMILES: n1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N
• Title of publication: Structural Similarity of Hydrogen-Bonded Networks in Crystals of Isomeric Pyridyl-Substituted Diaminotriazines
• Authors of publication: Duong, Adam; Maris, Thierry; Wuest,James D
• Journal of publication: Cryst. Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Pages of publication: 287 - 294
• a: 16.915 ± 0.0007 Å
• b: 8.6926 ± 0.0004 Å
• c: 17.8433 ± 0.0007 Å
• α: 90°
• β: 109.956 ± 0.002°
• γ: 90°
• Cell volume: 2466.06 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No