Information card for entry 7710405

Structure parameters

• Formula: C14 H12 Br2 N4 O Zn
• Calculated formula: C14 H12 Br2 N4 O Zn
• Title of publication: N-Hydroxy – N-oxide photoinduced tautomerization and excitation wavelength dependent luminescence of ESIPT-capable zinc(II) complexes with a rationally designed 1-hydroxy-2,4-di(pyridin-2-yl)-1H-imidazole ESIPT-ligand
• Authors of publication: Shekhovtsov, Nikita; Vinogradova, Katerina A.; Vorob'eva, Sofia; Berezin, Alexey Sergeevich; Plyusnin, Victor F.; Naumov, Dmitry Y.; Pervukhina, Natalie V.; Nikolaenkova, Elena B.; Tikhonov, Alexsei Ya.; Bushuev, Mark B.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.635 ± 0.0003 Å
• b: 7.9633 ± 0.0003 Å
• c: 16.9065 ± 0.0005 Å
• α: 90°
• β: 91.484 ± 0.001°
• γ: 90°
• Cell volume: 1565.91 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No