Information card for entry 4500022

Structure parameters

• Formula: C14 H16 N6 O2
• Calculated formula: C14 H16 N6 O2
• SMILES: n1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N.O.O
• 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: 7.2112 ± 0.0002 Å
• b: 49.9305 ± 0.0013 Å
• c: 11.9101 ± 0.0003 Å
• α: 90°
• β: 103.679 ± 0.001°
• γ: 90°
• Cell volume: 4166.7 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.075
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No