Information card for entry 1514906

Structure parameters

• Formula: C12 H16 Cd N4 O8 S
• Calculated formula: C12 H16 Cd N4 O8 S
• 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: 6.8863 ± 0.0009 Å
• b: 10.0489 ± 0.0009 Å
• c: 12.7212 ± 0.0013 Å
• α: 90°
• β: 90.543 ± 0.01°
• γ: 90°
• Cell volume: 880.26 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No