Information card for entry 4500023

Structure parameters

• Formula: C14 H12 N6
• Calculated formula: C14 H12 N6
• SMILES: c1ccc(cn1)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: 7.0142 ± 0.0002 Å
• b: 18.5089 ± 0.0004 Å
• c: 18.5309 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405.78 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No