Information card for entry 2238810

Structure parameters

• Chemical name: 1<i>H</i>-Benzotriazole‒4-hydroxybenzoic acid (1/1)
• Formula: C13 H11 N3 O3
• Calculated formula: C13 H11 N3 O3
• SMILES: C(=O)(c1ccc(cc1)O)O.n1nc2c(cccc2)[nH]1
• Title of publication: 1<i>H</i>-Benzotriazole‒4-hydroxybenzoic acid (1/1)
• Authors of publication: Thirunavukkarasu, A.; Silambarasan, A.; Chakkaravarthi, G.; Mohankumar, R.; Umarani, P. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1605
• a: 17.3634 ± 0.0013 Å
• b: 11.4669 ± 0.0009 Å
• c: 6.0818 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1210.91 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No