Information card for entry 7711191

Structure parameters

• Formula: C18 H14 N4 O
• Calculated formula: C18 H14 N4 O
• SMILES: On1c(c(nc1c1nc2c(cc1)cccc2)c1ncccc1)C
• 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: 12.6436 ± 0.0008 Å
• b: 3.8107 ± 0.0003 Å
• c: 29.172 ± 0.0019 Å
• α: 90°
• β: 90.8 ± 0.002°
• γ: 90°
• Cell volume: 1405.4 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No