Information card for entry 4329338

Structure parameters

• Chemical name: 4-(3-methyl-4H-1,2,4-triazol-4-yl)benzoic acid
• Formula: C10 H9 N3 O2
• Calculated formula: C10 H9 N3 O2
• SMILES: C(=O)(c1ccc(cc1)n1cnnc1C)O
• Title of publication: Solid-State Syntheses of Coordination Polymers by Thermal Conversion of Molecular Building Blocks and Polymeric Precursors
• Authors of publication: Daniel Lässig; Jörg Lincke; Renata Gerhardt; Harald Krautscheid
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6180 - 6189
• a: 8.2524 ± 0.0012 Å
• b: 20.189 ± 0.002 Å
• c: 11.2555 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1875.3 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No