Information card for entry 2223242

Structure parameters

• Chemical name: 3-Chloro-5-methoxy-2,6-dinitropyridine
• Formula: C6 H4 Cl N3 O5
• Calculated formula: C6 H4 Cl N3 O5
• SMILES: Clc1c(nc(N(=O)=O)c(OC)c1)N(=O)=O
• Title of publication: 3-Chloro-5-methoxy-2,6-dinitropyridine
• Authors of publication: Guo, Jian-feng; Wang, Jian-long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2154
• a: 6.649 ± 0.0013 Å
• b: 10.842 ± 0.002 Å
• c: 12.715 ± 0.003 Å
• α: 90°
• β: 95.55 ± 0.03°
• γ: 90°
• Cell volume: 912.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes