Information card for entry 1566425

Structure parameters

• Chemical name: 5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride
• Formula: C10 H13 Cl N3 O3 P
• Calculated formula: C10 H13 Cl N3 O3 P
• Title of publication: 5-Phenyl-3-(2-phosphonoethyl)-1,2,3-triazol-1-ium chloride
• Authors of publication: Chachlaki, Elpiniki; Choquesillo-Lazarte, Duane; Demadis, Konstantinos D.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 2
• Pages of publication: x220189
• a: 11.5857 ± 0.0006 Å
• b: 7.0616 ± 0.0004 Å
• c: 16.6118 ± 0.0009 Å
• α: 90°
• β: 108.222 ± 0.002°
• γ: 90°
• Cell volume: 1290.92 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes