Information card for entry 2208406

Structure parameters

• Chemical name: Bis(tetraethylammonium) bis[N-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato]cobaltate(III) chloride
• Formula: C46 H56 Cl Co N6 O4 S4
• Calculated formula: C46 H56 Cl Co N6 O4 S4
• SMILES: [Co]1234(Sc5ccccc5C(=O)N1C(=O)c1sc5c([n]21)cccc5)Sc1ccccc1C(=O)N3C(=O)c1sc2c([n]41)cccc2.[Cl-].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Bis(tetraethylammonium) bis[<i>N</i>-(2-mercaptobenzoyl)-1,3-benzothiazole-2-carboxamidato]cobaltate(III) chloride
• Authors of publication: Frome, Michelle J.; Cooper, Lisa E.; Lewis, Breia J.; Ferguson, Michael J.; Daley, Christopher J. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: m555 - m557
• a: 19.807 ± 0.003 Å
• b: 17.423 ± 0.002 Å
• c: 13.4721 ± 0.0018 Å
• α: 90°
• β: 92.435 ± 0.002°
• γ: 90°
• Cell volume: 4645 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes