Information card for entry 4500015

Structure parameters

• Formula: C8 H8 N6
• Calculated formula: C8 H8 N6
• SMILES: c1(nc(nc(c2cnccc2)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: 12.063 ± 0.004 Å
• b: 19.226 ± 0.005 Å
• c: 7.016 ± 0.002 Å
• α: 90°
• β: 95.029 ± 0.002°
• γ: 90°
• Cell volume: 1620.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No