Information card for entry 4500014

Structure parameters

• Formula: C17 H20 N12 O
• Calculated formula: C17 H20 N12 O
• SMILES: c1cc(ccn1)c1nc(nc(n1)N)N.c1cc(ccn1)c1nc(nc(n1)N)N.OC
• 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: 8.4261 ± 0.0006 Å
• b: 10.1297 ± 0.0007 Å
• c: 12.2194 ± 0.001 Å
• α: 75.928 ± 0.004°
• β: 87.136 ± 0.004°
• γ: 70.451 ± 0.004°
• Cell volume: 952.79 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0523
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No