Information card for entry 2241583

Structure parameters

• Chemical name: Bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
• Formula: C30 H42 Co N4 O12 S2
• Calculated formula: C30 H42 Co N4 O12 S2
• SMILES: c12ccccc1N(C(=O)S2)CC(=O)[O-].[N]12(CCO)CC[OH][Co]342([N](CCO)(CC[OH]3)CC[OH]4)[OH]CC1.c12ccccc1N(C(=O)S2)CC(=O)[O-]
• Title of publication: Crystal structure of the salt bis(triethanolamine-κ^3^<i>N</i>,<i>O</i>,<i>O</i>')cobalt(II) bis[2-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)acetate]
• Authors of publication: Ashurov, Jamshid M.; Obidova, Nodira J.; Abdireymov, Hudaybergen B.; Ibragimov, Bakhtiyar T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 420 - 423
• a: 14.6953 ± 0.0006 Å
• b: 9.7043 ± 0.0003 Å
• c: 12.1311 ± 0.0004 Å
• α: 90°
• β: 98.513 ± 0.004°
• γ: 90°
• Cell volume: 1710.93 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes