Information card for entry 4327912

Structure parameters

• Chemical name: iodido-[bis(2-pyrimidyl)trisulfide-k3N,N',S]-copper(I)
• Formula: C8 H6 Cu I N4 S3
• Calculated formula: C8 H6 Cu I N4 S3
• SMILES: c12[n](cccn1)[Cu]1(I)[S](S2)Sc2[n]1cccn2
• Title of publication: Electrical Conductivity and Luminescence in Coordination Polymers Based on Copper(I)-Halides and Sulfur-Pyrimidine Ligands
• Authors of publication: Almudena Gallego; Oscar Castillo; Carlos J. Gómez-García; Félix Zamora; Salomé Delgado
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 718 - 727
• a: 7.4545 ± 0.0007 Å
• b: 15.4787 ± 0.0015 Å
• c: 11.1325 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No