Information card for entry 7041584

Structure parameters

• Formula: C54 H60 Cu4 I4 N12 S6
• Calculated formula: C54 H60 Cu4 I4 N12 S6
• SMILES: C1(NCCN1c1ccccc1)=[S][Cu]1(I)[S](=C2NCCN2c2ccccc2)[Cu]23([S]1=C1NCCN1c1ccccc1)[I][Cu]12([I]3)[S](=C2N(CCN2)c2ccccc2)[Cu](I)([S]=C2NCCN2c2ccccc2)[S]1=C1NCCN1c1ccccc1
• Title of publication: Variable coordination and C-S bond cleavage activity of N-substituted imidazolidine-2-thiones towards copper: synthesis, spectroscopy, structures, ESI-mass and antimicrobial studies.
• Authors of publication: Aulakh, Jaspreet K.; Lobana, Tarlok S.; Sood, Henna; Arora, Daljit S.; Garcia-Santos, Isabel; Hundal, Geeta; Kaur, Manpreet; Smolenski, Victoria A.; Jasinski, Jerry P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1324 - 1339
• a: 9.573 ± 0.004 Å
• b: 10.198 ± 0.005 Å
• c: 16.821 ± 0.008 Å
• α: 100.18 ± 0.02°
• β: 99.48 ± 0.03°
• γ: 98.79 ± 0.03°
• Cell volume: 1566 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1072
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No