Information card for entry 2221364

Structure parameters

• Chemical name: 3-Nitrophenyl pyrimidin-2-yl ether
• Formula: C10 H7 N3 O3
• Calculated formula: C10 H7 N3 O3
• SMILES: O(c1ncccn1)c1cccc(N(=O)=O)c1
• Title of publication: 3-Nitrophenyl pyrimidin-2-yl ether
• Authors of publication: Shah Bakhtiar, Nasir; Abdullah, Zanariah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o704
• a: 18.136 ± 0.0003 Å
• b: 7.3355 ± 0.0001 Å
• c: 14.5986 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1942.15 ± 0.06 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes