Information card for entry 7024366

Structure parameters

• Formula: C18 H16 Cu2 N12 O12 S4
• Calculated formula: C18 H16 Cu2 N12 O12 S4
• SMILES: C1Sc2[n](cccn2)[Cu]23([n]4cccnc4SCSc4[n](cccn4)[Cu]45([n]6c(nccc6)S1)(ON(=[O]4)=O)ON(=[O]5)=O)(ON(=[O]3)=O)ON(=[O]2)=O
• Title of publication: Molecular metallocycles, acyclic metallodimers and 2D coordination polymers containing the twisted ligand bis(pyrimidin-2-ylthio)methane.
• Authors of publication: Amoedo, Almudena; Carballo, Rosa; García-Martínez, Emilia; Lago, Ana Belén; Vázquez-López, Ezequiel M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2385 - 2394
• a: 25.859 ± 0.005 Å
• b: 8.1003 ± 0.0014 Å
• c: 14.496 ± 0.003 Å
• α: 90°
• β: 98.56 ± 0.003°
• γ: 90°
• Cell volume: 3002.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1127
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No