Information card for entry 4106471

Structure parameters

• Formula: C12 H8 N4
• Calculated formula: C12 H8 N4
• SMILES: n12n(nc(c2)c2ccc(cc2)C#N)ccc1
• Title of publication: Direct Synthesis of Fluorescent 1,3a,6a-Triazapentalene Derivatives via Click-Cyclization-Aromatization Cascade Reaction
• Authors of publication: Kosuke Namba; Ayumi Osawa; Shoji Ishizaka; Noboru Kitamura; Keiji Tanino
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11466 - 11469
• a: 6.8663 ± 0.0017 Å
• b: 13.572 ± 0.003 Å
• c: 11.058 ± 0.003 Å
• α: 90°
• β: 103.851 ± 0.004°
• γ: 90°
• Cell volume: 1000.5 ± 0.4 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No