Information card for entry 7228451

Structure parameters

• Chemical name: 2,7-dimethyl-1,3,6,8-Tetraazapyrene
• Formula: C14 H10 N4
• Calculated formula: C14 H10 N4
• SMILES: c12ccc3nc(nc4ccc(nc(n1)C)c2c34)C
• Title of publication: Dual role of polyphosphoric acid-activated nitroalkanes in oxidative peri-annulations: efficient synthesis of 1,3,6,8-tetraazapyrenes
• Authors of publication: Aksenov, Alexander V.; Ovcharov, Dmitrii S.; Aksenov, Nicolai A.; Aksenov, Dmitrii A.; Nadein, Oleg N.; Rubin, Michael
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 48
• Pages of publication: 29927
• a: 3.8706 ± 0.0002 Å
• b: 7.4727 ± 0.0004 Å
• c: 18.936 ± 0.0012 Å
• α: 90°
• β: 90.335 ± 0.006°
• γ: 90°
• Cell volume: 547.69 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0518
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No