Information card for entry 7041593

Structure parameters

• Chemical name: JPL-212
• Formula: C14 H28 Br Cu N4 S2
• Calculated formula: C14 H28 Br Cu N4 S2
• SMILES: Br[Cu]([S]=C1NCCN1CCCC)[S]=C1NCCN1CCCC
• 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: 7.3515 ± 0.0004 Å
• b: 10.0895 ± 0.0005 Å
• c: 14.3386 ± 0.0006 Å
• α: 102.109 ± 0.004°
• β: 101.93 ± 0.004°
• γ: 100.673 ± 0.004°
• Cell volume: 987.95 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No