Information card for entry 2023262

Structure parameters

• Chemical name: {2-[Bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(II)
• Formula: C14 H16 Cd Cl N3 S
• Calculated formula: C14 H16 Cd Cl N3 S
• SMILES: [Cd]123(Cl)SCC[N]1(Cc1[n]2cccc1)Cc1[n]3cccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of {2-[bis(pyridin-2-ylmethyl)amino]ethane-1-thiolato}chloridocadmium(II)
• Authors of publication: Reynolds, Todd M.; Berry, Steven M.; Bebout, Deborah C.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• Pages of publication: 1081 - 1086
• a: 12.8451 ± 0.0014 Å
• b: 7.4508 ± 0.0007 Å
• c: 15.9284 ± 0.0017 Å
• α: 90°
• β: 96.965 ± 0.003°
• γ: 90°
• Cell volume: 1513.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0153
• Residual factor for significantly intense reflections: 0.0148
• Weighted residual factors for significantly intense reflections: 0.0348
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No