Information card for entry 2013457

Structure parameters

• Chemical name: 2-(3-pyridyl)-1,3,8-triazanaphthalene
• Formula: C12 H8 N4
• Calculated formula: C12 H8 N4
• SMILES: n1cc(ccc1)c1nc2ncccc2cn1
• Title of publication: 2-(3-Pyridyl)-1,3,8-triazanaphthalene, a product of the catalytic transformation of 3-cyanopyridine
• Authors of publication: Jan Janczak; Ryszard Kubiak
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o506 - o508
• a: 21.627 ± 0.004 Å
• b: 3.804 ± 0.001 Å
• c: 11.605 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 954.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes