Information card for entry 7214137

Structure parameters

• Formula: C8 H7 N3 O2
• Calculated formula: C8 H7 N3 O2
• SMILES: OC(=O)Cn1nnc2c1cccc2
• Title of publication: Metal-directed assembly of coordination polymers with the versatile ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to two-dimensional networks
• Authors of publication: Wang, Jin-Hua; Tang, Gui-Mei; Wang, Yong-Tao; Qin, Ting-Xiao; Ng, Seik Weng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2660
• a: 13.2539 ± 0.0016 Å
• b: 4.4978 ± 0.0005 Å
• c: 15.1638 ± 0.0018 Å
• α: 90°
• β: 113.097 ± 0.001°
• γ: 90°
• Cell volume: 831.51 ± 0.17 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: 0.0581
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No