Information card for entry 2203908

Structure parameters

• Chemical name: 3-Nitroso-2-phenylimidazo[1,2-a]pyrimidine
• Formula: C12 H8 N4 O
• Calculated formula: C12 H8 N4 O
• SMILES: O=Nc1c(nc2n1cccn2)c1ccccc1
• Title of publication: 3-Nitroso-2-phenylimidazo[1,2-<i>a</i>]pyrimidine
• Authors of publication: Anaflous, Abderahmane; Benchat, Nour-Eddine; Ben-Hadda, Taibi; El Bali, Brahim; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1131 - o1132
• a: 7.0734 ± 0.0016 Å
• b: 9.2564 ± 0.0016 Å
• c: 15.704 ± 0.004 Å
• α: 90°
• β: 102.755 ± 0.018°
• γ: 90°
• Cell volume: 1002.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes