Information card for entry 1514908

Structure parameters

• Formula: C12 H18 Cd N6 O8 S
• Calculated formula: C12 H18 Cd N6 O8 S
• SMILES: [Cd](OS(=O)(=O)[O-])([n]1ccc(cc1)C(N)=NO)([OH2])([OH2])([n]1ccc(cc1)C(N)=NO)OS(=O)(=O)O[Cd]([OH2])([OH2])([n]1ccc(cc1)C(N)=NO)[n]1ccc(cc1)C(N)=NO
• Title of publication: Mechanism of Nonlinear Optical Enhancement and Supramolecular Isomerism in 1D Polymeric Zn(II) and Cd(II) Sulfates with Pyridine-4-aldoxime Ligands
• Authors of publication: Croitor, Lilia; Coropceanu, Eduard B.; Masunov, Artëm E.; Rivera-Jacquez, Hector J.; Siminel, Anatolii V.; Fonari, Marina S.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2014
• Journal volume: 118
• Journal issue: 17
• Pages of publication: 9217
• a: 9.5591 ± 0.001 Å
• b: 21.864 ± 0.002 Å
• c: 8.5122 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1779.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0876
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No