Information card for entry 7053722

Structure parameters

• Formula: C6 H5 Cl N6
• Calculated formula: C6 H5 Cl N6
• SMILES: Clc1nc(nc(n1)N)n1cccn1
• Title of publication: An experimental and theoretical investigation of the molecular and electronic structure of 2-amino-4-chloro-6-pyrazolyl-[1,3,5]triazine, forming supramolecular linear tapes in the solid state
• Authors of publication: Casarin, Maurizio; Garau, Federica; Monari, Magda; Pandolfo, Luciano; Pettinari, Claudio; Venzo, Alfonso
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 358
• a: 4.2896 ± 0.0005 Å
• b: 5.4645 ± 0.0006 Å
• c: 17.528 ± 0.002 Å
• α: 90°
• β: 91.449 ± 0.002°
• γ: 90°
• Cell volume: 410.73 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No