Information card for entry 4348928

Structure parameters

• Formula: C36 H30 N4 O12 S3 Zn2
• Calculated formula: C36 H30 N4 O12 S3 Zn2
• SMILES: c1ccc2ccc3ccc[n]4[Zn]567([O](C(=O)C[S]6CC(=O)O5)[Zn]568([n]9cccc%10ccc%11ccc[n]5c%11c9%10)[O]7C(=O)C[S]8CC(=O)O6)[n]1c2c34.C(=O)(CSCC(=O)O)O
• Title of publication: Transition from isolated to interacting copper(ii) pairs in extended lattices evaluated by single crystal EPR spectroscopy
• Authors of publication: Neuman, Nicolás I.; Burna, Emerson; Baggio, Ricardo; Passeggi, Mario C. G.; Rizzi, Alberto C.; Brondino, Carlos D.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 837
• a: 19.6524 ± 0.0006 Å
• b: 14.4247 ± 0.0003 Å
• c: 13.6567 ± 0.0004 Å
• α: 90°
• β: 106.958 ± 0.004°
• γ: 90°
• Cell volume: 3703.07 ± 0.19 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: 0.0371
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No