Information card for entry 7209883

Structure parameters

• Formula: C14 H14 N4 S2 Zn
• Calculated formula: C14 H14 N4 S2 Zn
• SMILES: [Zn](N=C=S)(N=C=S)([n]1c(cccc1)C)[n]1c(cccc1)C
• Title of publication: Synthesis and crystal structures of Zn(ii) and Co(ii) coordination compounds with ortho substituted pyridine ligands: two structure types and polymorphism in the region of their coexistence
• Authors of publication: Wöhlert, Susanne; Jess, Inke; Englert, Ulli; Näther, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 5326
• a: 8.7299 ± 0.0005 Å
• b: 12.9 ± 0.0006 Å
• c: 14.6546 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1650.34 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No