Information card for entry 7212910

Structure parameters

• Formula: C15 H12 I N3 S
• Calculated formula: C15 H12 I N3 S
• SMILES: c1(ccccc1)SCn1c(c(c2ccccc2)nn1)I
• Title of publication: A highly efficient copper(i) catalyst for the 1,3-dipolar cycloaddition of azides with terminal and 1-iodoalkynes in water: regioselective synthesis of 1,4-disubstituted and 1,4,5-trisubstituted 1,2,3-triazoles
• Authors of publication: García-Álvarez, Joaquín; Díez, Josefina; Gimeno, José
• Journal of publication: Green Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 2127
• a: 14.5177 ± 0.0002 Å
• b: 7.2359 ± 0.0001 Å
• c: 14.3593 ± 0.0002 Å
• α: 90°
• β: 101.588 ± 0.002°
• γ: 90°
• Cell volume: 1477.68 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No