Information card for entry 7711192

Structure parameters

• Formula: C18 H14 Br2 N4 O Zn
• Calculated formula: C18 H14 Br2 N4 O Zn
• SMILES: [Zn]1(Br)(Br)[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: 8.6131 ± 0.0001 Å
• b: 8.8588 ± 0.0002 Å
• c: 13.9114 ± 0.0003 Å
• α: 100.513 ± 0.001°
• β: 95.759 ± 0.001°
• γ: 116.975 ± 0.001°
• Cell volume: 909.57 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0217
• Residual factor for significantly intense reflections: 0.0191
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No