Information card for entry 7209328

Structure parameters

• Formula: C12 H8 N10 S2 Zn
• Calculated formula: C12 H8 N10 S2 Zn
• SMILES: [Zn]([n]1cnn2c1nccc2)([n]1cnn2c1nccc2)(N=C=S)N=C=S
• Title of publication: Influence of Pseudohalide Ligands on the Structural Versatility and Properties of Novel Ternary Metal Complexes with 1,2,4-Triazolo[1,5-a]pyrimidine
• Authors of publication: Ana B. Caballero; Antonio Rodríguez-Diéguez; Elisa Barea; Miguel Quirós; Juan M. Salas
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Pages of publication: 3038 - 3045
• a: 8.3561 ± 0.0008 Å
• b: 9.8609 ± 0.0009 Å
• c: 11.2066 ± 0.001 Å
• α: 86.6056 ± 0.0014°
• β: 71.833 ± 0.0013°
• γ: 71.3906 ± 0.0013°
• Cell volume: 830.67 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes