Information card for entry 2203997

Structure parameters

• Chemical name: 2-4-(Bromophenyl)-8-cyano-5,7-dimethyloxazolo[3,2-a]pyridin-1-ylium perchlorate
• Formula: C16 H12 Br Cl N2 O5
• Calculated formula: C16 H12 Br Cl N2 O5
• SMILES: Brc1ccc(c2c[n+]3c(o2)c(c(cc3C)C)C#N)cc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: 2-(4-Bromophenyl)-8-cyano-5,7-dimethyloxazolo[3,2-<i>a</i>]pyridin-1-ylium perchlorate
• Authors of publication: Dmitry V. Albov; Eugenia I. Turubanova; Victor B. Rybakov; Eugene V. Babaev; Leonid A. Aslanov
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1303 - o1304
• a: 7.15 ± 0.003 Å
• b: 7.8 ± 0.002 Å
• c: 15.481 ± 0.005 Å
• α: 90.68 ± 0.02°
• β: 102.62 ± 0.03°
• γ: 98.48 ± 0.03°
• Cell volume: 832.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes