Information card for entry 2242309

Structure parameters

• Chemical name: Tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) monohydrate
• Formula: C26 H26 Co N10 O S6
• Calculated formula: C26 H26 Co N10 O S6
• SMILES: [Co](N=C=S)(N=C=S)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)([n]1ccc(cc1)C(=S)N)[n]1ccc(cc1)C(=S)N.O
• Title of publication: Crystal structures of tetrakis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)cobalt(II) monohydrate and bis(pyridine-4-thioamide-κ<i>N</i>)bis(thiocyanato-κ<i>N</i>)zinc(II)
• Authors of publication: Neumann, Tristan; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 141 - 146
• a: 10.9256 ± 0.0002 Å
• b: 12.9595 ± 0.0006 Å
• c: 24.1116 ± 0.0006 Å
• α: 90°
• β: 100.763 ± 0.002°
• γ: 90°
• Cell volume: 3353.91 ± 0.19 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes