Information card for entry 7243410

Structure parameters

• Formula: C41 H28 N2 O5 Zn
• Calculated formula: C41 H28 N2 O5 Zn
• SMILES: c12ccc3ccccc3c1C=[N]1c3ccccc3Oc3c(cccc3Oc3ccccc3[N]3=Cc4c5ccccc5ccc4O[Zn]13O2)OC
• Title of publication: Schiff base ligands derived from 1,2-bis(2′-nitro-/amino-phenoxy)-3-R-benzene and 2-hydroxy-1-naphthaldehyde and their Cu/Zn(ii) complexes: synthesis, characterization, X-ray structures and computational studies
• Authors of publication: Aryaeifar, Mahnaz; Amiri Rudbari, Hadi; Blacque, Olivier; Islam, Mohammad Khairul; Scopelliti, Rosario; Braun, Jason D.; Herbert, David E.; Bruno, Giuseppe; Janiak, Christoph; Enamullah, Mohammed
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 36
• Pages of publication: 6322 - 6339
• a: 11.41009 ± 0.00012 Å
• b: 16.18167 ± 0.00018 Å
• c: 16.91043 ± 0.00019 Å
• α: 90°
• β: 92.4308 ± 0.001°
• γ: 90°
• Cell volume: 3119.44 ± 0.06 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No