Information card for entry 2229521

Structure parameters

• Chemical name: Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine- κ<i>N</i>^3^)zinc
• Formula: C16 H16 N10 O2 Zn
• Calculated formula: C16 H16 N10 O2 Zn
• SMILES: [Zn]([n]1cnn2c1nc(C)cc2C)([n]1cnn2c1nc(C)cc2C)(N=C=O)N=C=O
• Title of publication: Bis(cyanato-κ<i>N</i>)bis(5,7-dimethyl-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-κ<i>N</i>^3^)zinc
• Authors of publication: Caballero, Ana B.; Quirós, Miguel; Rodríguez-Diéguez, Antonio; Salas, Juan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: m345
• a: 10.0023 ± 0.0015 Å
• b: 10.8168 ± 0.0016 Å
• c: 11.1094 ± 0.0016 Å
• α: 116.772 ± 0.002°
• β: 107.226 ± 0.002°
• γ: 98.557 ± 0.002°
• Cell volume: 967.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1063
• 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: Yes