Information card for entry 7711193

Structure parameters

• Formula: C18 H14 Cl2 N4 O Zn
• Calculated formula: C18 H14 Cl2 N4 O Zn
• SMILES: [Zn]1(Cl)(Cl)[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: 7.7585 ± 0.0004 Å
• b: 8.8124 ± 0.0003 Å
• c: 14.2538 ± 0.0006 Å
• α: 73.24 ± 0.001°
• β: 85.065 ± 0.002°
• γ: 69.358 ± 0.001°
• Cell volume: 873.11 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No