Information card for entry 7718559

Structure parameters

• Chemical name: bis(2-(benzylthio)-4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidine)-bis(mu2-bromo)-di-copper(I)
• Formula: C32 H32 Br2 Cu2 N8 S2
• Calculated formula: C32 H32 Br2 Cu2 N8 S2
• 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: 9.3376 ± 0.0003 Å
• b: 9.7651 ± 0.0005 Å
• c: 10.1034 ± 0.0004 Å
• α: 76.831 ± 0.002°
• β: 72.557 ± 0.001°
• γ: 76 ± 0.002°
• Cell volume: 840.7 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No