Information card for entry 2243941

Structure parameters

• Chemical name: Bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
• Formula: C16 H20 Co N6 S2
• Calculated formula: C16 H20 Co N6 S2
• SMILES: c1cc(cc[n]1[Co](N=C=S)(N=C=S)[n]1ccc(cc1)N(C)C)N(C)C
• Title of publication: Comparison of the crystal structures of the low- and high-temperature forms of bis[4-(dimethylamino)pyridine]dithiocyanatocobalt(II)
• Authors of publication: Krebs, Christoph; Jess, Inke; Näther, Christian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• a: 5.3708 ± 0.0001 Å
• b: 15.22 ± 0.0002 Å
• c: 11.8014 ± 0.0001 Å
• α: 90°
• β: 99.076 ± 0.001°
• γ: 90°
• Cell volume: 952.61 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes