Information card for entry 7243412

Structure parameters

• Formula: C41 H28 N2 O4 Zn
• Calculated formula: C41 H28 N2 O4 Zn
• SMILES: [Zn]1234Oc5ccc6ccccc6c5C=[N]3c3ccccc3[O]1c1c(cccc1Oc1ccccc1[N]4=Cc1c3ccccc3ccc1O2)C
• 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: 11.3049 ± 0.0004 Å
• b: 17.2598 ± 0.0007 Å
• c: 15.7727 ± 0.0006 Å
• α: 90°
• β: 92.748 ± 0.0015°
• γ: 90°
• Cell volume: 3074 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0903
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No