Information card for entry 2023145

Structure parameters

• Chemical name: Diisothiocyanatotetrakis(4-methylpyridine)cobalt(II)
• Formula: C26 H28 Co N6 S2
• Calculated formula: C26 H28 Co N6 S2
• SMILES: [Co](N=C=S)(N=C=S)([n]1ccc(cc1)C)([n]1ccc(cc1)C)([n]1ccc(cc1)C)[n]1ccc(cc1)C
• Title of publication: Synthesis, crystal structure and thermal properties of a new polymorphic modification of diisothiocyanatotetrakis(4-methylpyridine)cobalt(II)
• Authors of publication: Näther, Christian; Jochim, Aleksej
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• Pages of publication: 677 - 681
• a: 19.0089 ± 0.0007 Å
• b: 9.7403 ± 0.0003 Å
• c: 16.7516 ± 0.0006 Å
• α: 90°
• β: 113.37 ± 0.003°
• γ: 90°
• Cell volume: 2847.15 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No