Information card for entry 1549793

Structure parameters

• Chemical name: Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Formula: C10 H7 Cl N3 Na O2
• Calculated formula: C10 H7 Cl N3 Na O2
• SMILES: C(=O)(c1c(C)n(c2ccc(cc2)Cl)nn1)[O-].[Na+]
• Title of publication: Sodium 1-(4-chlorophenyl)-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylate
• Authors of publication: El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181127
• a: 11.6462 ± 0.0008 Å
• b: 6.3754 ± 0.0004 Å
• c: 14.7003 ± 0.0009 Å
• α: 90°
• β: 92.711 ± 0.007°
• γ: 90°
• Cell volume: 1090.26 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes