Information card for entry 2241614

Structure parameters

• Chemical name: Bis(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
• Formula: C30 H42 Cd N4 O12 S2
• Calculated formula: C30 H42 Cd N4 O12 S2
• SMILES: [Cd]123456([OH]CC[N]4(CC[OH]1)CC[OH]3)[OH]CC[N]5(CC[OH]6)CC[OH]2.S1c2c(N(CC(=O)[O-])C1=O)cccc2.S1C(=O)N(c2c1cccc2)CC(=O)[O-]
• Title of publication: Crystal structure of the salt bis(triethanolamine-κ^4^<i>N</i>,<i>O</i>,<i>O</i>',<i>O</i>'')cadmium bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
• Authors of publication: Ashurov, Jamshid Mengnorovich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 526 - 529
• a: 10.7061 ± 0.0005 Å
• b: 12.2157 ± 0.0005 Å
• c: 14.6159 ± 0.0008 Å
• α: 65.52 ± 0.005°
• β: 79.6 ± 0.004°
• γ: 82.417 ± 0.004°
• Cell volume: 1707.6 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes