Information card for entry 7151579

Structure parameters

• Formula: C21 H16 Cl N9
• Calculated formula: C21 H16 Cl N9
• SMILES: Clc1nc(nc(n1)Nc1c(n2nccc2)cccc1)Nc1c(n2nccc2)cccc1
• Title of publication: Synthesis, structural determination and dynamic behavior of 2-chloro-4,6-bis(pyrazolylamino)-1,3,5-triazines
• Authors of publication: Angel Díaz-Ortiz; José Elguero; Concepción Foces-Foces; Antonio de la Hoz; Andrés Moreno; Sergio Moreno; Ana Sánchez-Migallón; Gema Valiente
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 24
• Pages of publication: 4451 - 4457
• a: 8.0587 ± 0.0008 Å
• b: 11.2534 ± 0.0011 Å
• c: 22.104 ± 0.003 Å
• α: 90°
• β: 98.529 ± 0.013°
• γ: 90°
• Cell volume: 1982.4 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.054
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections: 0.984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No