Information card for entry 1562221

Structure parameters

• Formula: C16 H16 Ca N6 O6
• Calculated formula: C16 H16 Ca N6 O6
• SMILES: [Ca]123([OH2])([OH2])(OC(=[O]1)Cn1c4ccccc4nn1)[O](C(=[O]2)Cn1c2ccccc2nn1)[Ca]12([OH2])([OH2])([O]3C(=[O]1)Cn1c3ccccc3nn1)OC(=[O]2)Cn1c2ccccc2nn1
• 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: 18.215 ± 0.002 Å
• b: 13.3474 ± 0.0016 Å
• c: 7.6674 ± 0.0009 Å
• α: 90°
• β: 93.382 ± 0.001°
• γ: 90°
• Cell volume: 1860.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No