Information card for entry 1562220

Structure parameters

• Formula: C8 H7 K N3 O2.5
• Calculated formula: C8 H7 K N3 O2.5
• SMILES: O.C(=O)(Cn1c2c(cccc2)nn1)[O-].[K+]
• Title of publication: A set of alkali and alkaline-earth coordination polymers based on the ligand 2-(1H-benzotriazol-1-yl) acetic acid: Effects the radius of metal ions on structures and properties
• Authors of publication: Wang, Jin-Hua; Tang, Gui-Mei; Qin, Ting-Xiao; Yan, Shi-Chen; Wang, Yong-Tao; Cui, Yue-Zhi; Weng Ng, Seik
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2014
• Journal volume: 219
• Pages of publication: 55 - 66
• a: 12.157 Å
• b: 4.588 Å
• c: 17.668 Å
• α: 90°
• β: 104.86°
• γ: 90°
• Cell volume: 952.498 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No