Information card for entry 7229186

Structure parameters

• Formula: C6 H6 Cl3 N3 O2
• Calculated formula: C6 H6 Cl3 N3 O2
• SMILES: ClC(Cl)(Cl)C(=O)[O-].[nH+]1ccncc1N
• Title of publication: Synthon trends according to acid strength and geometry in salts of N-heterocyclic bases
• Authors of publication: Valdo, Ana Karoline Silva Medanha; Sarotti, Ariel Marcelo; Martins, Felipe Terra
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 13.6957 ± 0.0003 Å
• b: 5.5311 ± 0.0001 Å
• c: 14.345 ± 0.0003 Å
• α: 90°
• β: 109.224 ± 0.001°
• γ: 90°
• Cell volume: 1026.07 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1012
• 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: No