Information card for entry 1562219

Structure parameters

• Formula: C8 H6 N3 Na O2
• Calculated formula: C8 H6 N3 Na O2
• SMILES: [Na+].O=C([O-])Cn1nnc2ccccc12
• 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: 12.05 ± 0.006 Å
• b: 4.624 ± 0.003 Å
• c: 29.967 ± 0.016 Å
• α: 90°
• β: 93.066 ± 0.006°
• γ: 90°
• Cell volume: 1667.3 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1386
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No