Information card for entry 2204937

Structure parameters

• Chemical name: 2-(Benzotriazol-1-yl)-2-(α-hydroxybenzyl)-N-phenylthioacrylamide
• Formula: C21 H16 Cd N2 O6
• Calculated formula: C21 H16 Cd N2 O6
• SMILES: [Cd]12([n]3cccc4ccc5ccc[n]1c5c34)(OC(=O)COc1ccc(cc1)C(=O)[O-])([OH2])[O]=C(O2)c1ccc(OCC(=O)O[Cd]2([n]3cccc4ccc5ccc[n]2c5c34)[OH2])cc1
• Title of publication: <i>catena</i>-Poly[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-4-carboxylatophenoxyacetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'']
• Authors of publication: Gao, Shan; Huo, Li-Hua; Gu, Chang-Sheng; Zhao, Jing-Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: m198 - m200
• a: 6.9025 ± 0.0014 Å
• b: 16.504 ± 0.003 Å
• c: 16.77 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes