Information card for entry 2003030

Structure parameters

• Chemical name: 5,10-dimethyl-4,9-diazapyrene
• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• SMILES: Cc1nc2cccc3c2c2c1cccc2nc3C
• 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: 4.0246 ± 0.0005 Å
• b: 15.5147 ± 0.0005 Å
• c: 9.1453 ± 0.0009 Å
• α: 90°
• β: 101.23 ± 0.01°
• γ: 90°
• Cell volume: 560.1 ± 0.09 ų
• Cell temperature: 295 ± 3 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2272
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.4272
• Weighted residual factors for significantly intense reflections: 0.1281
• Goodness-of-fit parameter for all reflections: 0.629
• Goodness-of-fit parameter for significantly intense reflections: 0.66
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No