Information card for entry 1514909

Structure parameters

• Formula: C12 H20 N6 O9 S Zn
• Calculated formula: C12 H20 N6 O9 S Zn
• SMILES: [Zn](OS(=O)(=O)[O-])([n]1ccc(cc1)C(N)=NO)([n]1ccc(cc1)C(N)=NO)([OH2])([OH2])[OH2]
• 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: 7.9153 ± 0.0002 Å
• b: 10.9871 ± 0.0003 Å
• c: 21.5221 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1871.7 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No