Information card for entry 7209326

Structure parameters

• Formula: C12 H8 N10 O2 Zn
• Calculated formula: C12 H8 N10 O2 Zn
• SMILES: [Zn]([n]1c2n(nc1)cccn2)([n]1c2ncccn2nc1)(N=C=O)N=C=O
• 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: 11.918 ± 0.005 Å
• b: 11.34 ± 0.005 Å
• c: 12.434 ± 0.005 Å
• α: 90 ± 0.005°
• β: 115.472 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1517.1 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No