Information card for entry 7711194

Structure parameters

• Formula: C18 H14 I2 N4 O Zn
• Calculated formula: C18 H14 I2 N4 O Zn
• SMILES: [Zn]1(I)(I)[n]2c(c(n(O)c2c2nc3c(cc2)cccc3)C)c2[n]1cccc2
• Title of publication: Tuning ESIPT-coupled luminescence by expanding π-conjugation of a proton acceptor moiety in ESIPT-capable zinc(II) complexes with 1-hydroxy-1H-imidazole-based ligands
• Authors of publication: Shekhovtsov, Nikita; Nikolaenkova, Elena B.; Berezin, Alexey Sergeevich; Plyusnin, Victor F.; Vinogradova, Katerina A.; Naumov, Dmitry Y.; Pervukhina, Natalie V.; Tikhonov, Alexsei Ya.; Bushuev, Mark B.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.8596 ± 0.0003 Å
• b: 8.1625 ± 0.0003 Å
• c: 16.6942 ± 0.0007 Å
• α: 93.867 ± 0.002°
• β: 99.89 ± 0.002°
• γ: 111.278 ± 0.002°
• Cell volume: 973.29 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No