Information card for entry 2017824

Structure parameters

• Chemical name: 2-amino-5-chloro-1,3-benzoxazol-3-ium perchlorate
• Formula: C7 H6 Cl2 N2 O5
• Calculated formula: C7 H6 Cl2 N2 O5
• SMILES: [nH+]1c(oc2c1cc(cc2)Cl)N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Halogen, hydrogen and electrostatic interactions in 2-amino-5-chloro-1,3-benzoxazol-3-ium nitrate and 2-amino-5-chloro-1,3-benzoxazol-3-ium perchlorate
• Authors of publication: Kruszynski, Rafal; Trzesowska-Kruszynska, Agata
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o449 - o454
• a: 6.1743 ± 0.0008 Å
• b: 17.6159 ± 0.0019 Å
• c: 9.7682 ± 0.0011 Å
• α: 90°
• β: 101.869 ± 0.009°
• γ: 90°
• Cell volume: 1039.7 ± 0.2 ų
• Cell temperature: 291 ± 0.3 K
• Ambient diffraction temperature: 291 ± 0.3 K
• Number of distinct elements: 5
• 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: 0.0275
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes