Information card for entry 2243942

Structure parameters

• Formula: C16 H20 Co N6 S2
• Calculated formula: C16 H20 Co N6 S2
• SMILES: [Co](N=C=S)(N=C=S)([n]1ccc(cc1)N(C)C)[n]1ccc(cc1)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: 13.9171 ± 0.0001 Å
• b: 9.5114 ± 0.0001 Å
• c: 14.4487 ± 0.0001 Å
• α: 90°
• β: 90.489 ± 0.001°
• γ: 90°
• Cell volume: 1912.52 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0258
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes