Information card for entry 4502652

Structure parameters

• Formula: C4 H5 N3 O2
• Calculated formula: C4 H5 N3 O2
• SMILES: n1ncn(c1)CC(=O)O
• Title of publication: Engineering Three-Dimensional Chains of Porous Nanoballs from a 1,2,4-Triazole-carboxylate Supramolecular Synthon
• Authors of publication: Naik, Anil D.; Dîrtu, Marinela M.; Léonard, Alexandre; Tinant, Bernard; Marchand-Brynaert, Jacqueline; Su, Bao-Lian; Garcia, Yann
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1798
• a: 22.36 ± 0.008 Å
• b: 19.782 ± 0.008 Å
• c: 4.691 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2074.9 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No