Information card for entry 2003031

Structure parameters

• Chemical name: 2,7-dimethyl-4,9-diazapyrene
• Formula: C16 H12 N2
• Calculated formula: C13 H11 N2
• Title of publication: Crystal and molecular structures of diazapyrenes and a study of π···π interactions
• Authors of publication: Kojić-Prodić, Biserka; Kiralj, Rudolf; Žinić, Mladen; Piantanida, Ivo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 55 - 69
• a: 12.4968 ± 0.0003 Å
• b: 11.4751 ± 0.0004 Å
• c: 3.9615 ± 0.0003 Å
• α: 90°
• β: 96.8 ± 0.01°
• γ: 90°
• Cell volume: 564.09 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.138
• Weighted residual factors for significantly intense reflections: 0.1237
• Goodness-of-fit parameter for all reflections: 0.896
• Goodness-of-fit parameter for significantly intense reflections: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No