Information card for entry 7718557

Structure parameters

• Chemical name: 2-(benzylthio)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methylpyrimidine
• Formula: C17 H18 N4 S
• Calculated formula: C17 H18 N4 S
• Title of publication: Interplay of the Cu⋯Cu distance and coordination geometry as a factor affecting the quantum efficiency in dimeric copper(I) halide complexes with derivatives of 4-pyrazolylpyrimidine-2-thiol.
• Authors of publication: Skvortsova, Sofia V.; Verkhov, Fyodor K.; Nikolaenkova, Elena B.; Rakhmanova, Marianna I.; Kokina, Tatiana E.; Sukhikh, Taisiya S.; Shekhovtsov, Nikita A.; Bushuev, Mark B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 9000 - 9015
• a: 11.0358 ± 0.0008 Å
• b: 6.7859 ± 0.0006 Å
• c: 11.4683 ± 0.0007 Å
• α: 90°
• β: 100.397 ± 0.005°
• γ: 90°
• Cell volume: 844.73 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No