Information card for entry 7718562

Structure parameters

• Chemical name: 2-(benzylthio)-4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine
• Formula: C16 H16 N4 S
• Calculated formula: C16 H16 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: 4.9099 ± 0.0001 Å
• b: 24.0621 ± 0.0005 Å
• c: 12.6078 ± 0.0002 Å
• α: 90°
• β: 95.836 ± 0.001°
• γ: 90°
• Cell volume: 1481.8 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No