Information card for entry 7015794

Structure parameters

• Formula: C10 H16 Br Cu N4 S2
• Calculated formula: C10 H16 Br Cu N4 S2
• SMILES: Br[Cu]([S]=C1N(C)C=CN1C)[S]=C1N(C)C=CN1C
• Title of publication: Synthesis, characterization, and DFT studies of thione and selone Cu(I) complexes with variable coordination geometries.
• Authors of publication: Kimani, Martin M.; Bayse, Craig A.; Brumaghim, Julia L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 14
• Pages of publication: 3711 - 3723
• a: 10.385 ± 0.002 Å
• b: 9.583 ± 0.0019 Å
• c: 16.002 ± 0.003 Å
• α: 90°
• β: 104.15 ± 0.03°
• γ: 90°
• Cell volume: 1544.2 ± 0.6 ų
• Cell temperature: 168.15 K
• Ambient diffraction temperature: 168.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No