Information card for entry 2228315

Structure parameters

• Common name: 1-(Chloromethyl)benzotriazole
• Chemical name: 1-Chloromethyl-1<i>H</i>-1,2,3-benzotriazole
• Formula: C7 H6 Cl N3
• Calculated formula: C7 H6 Cl N3
• SMILES: ClCn1nnc2c1cccc2
• Title of publication: 1-Chloromethyl-1<i>H</i>-1,2,3-benzotriazole
• Authors of publication: Zhu, Xue-wen; Zhang, Ying-Jun; Zhang, Chun-Xia; Li, Gang-Sen; Qian, Heng-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3173
• a: 7.5081 ± 0.0017 Å
• b: 9.6045 ± 0.0014 Å
• c: 10.984 ± 0.002 Å
• α: 90°
• β: 108.49 ± 0.02°
• γ: 90°
• Cell volume: 751.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes