Information card for entry 4350538

Structure parameters

• Common name: Cu2Br2(Imidazolidine-2-thione)4
• Formula: C12 H24 Br2 Cu2 N8 S4
• Calculated formula: C12 H24 Br2 Cu2 N8 S4
• SMILES: Br[Cu]12([S](=C3NCCN3)[Cu]1(Br)([S]2=C1NCCN1)[S]=C1NCCN1)[S]=C1NCCN1
• Title of publication: Synthesis of 1D {Cu6(mu3-SC3H6N2)4(mu-SC3H6N2)2(mu-I)2I4}n and 3D {Cu2(mu-SC3H6N2)2(mu-SCN)2}n polymers with 1,3-imidazolidine-2-thione: bond isomerism in polymers.
• Authors of publication: Lobana, Tarlok S.; Sharma, Renu; Hundal, Geeta; Butcher, R. J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9402 - 9409
• a: 19.42 ± 0.007 Å
• b: 7.686 ± 0.003 Å
• c: 16.706 ± 0.006 Å
• α: 90°
• β: 115.844 ± 0.006°
• γ: 90°
• Cell volume: 2244.2 ± 1.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0269
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No