Information card for entry 2021753

Structure parameters

• Chemical name: <i>catena</i>-Poly[[bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')zinc]-μ-4'-[4-(pyrazin-2-yl-κ<i>N</i>^4^)phenyl]-4,2':6',4''-terpyridine-κ<i>N</i>^1^]
• Formula: C35 H31 N5 O4 Zn
• Calculated formula: C35 H31 N5 O4 Zn
• SMILES: [Zn]12([n]3ccc(cc3)c3nc(cc(c3)c3ccc(cc3)c3nccnc3)c3ccncc3)([O]=C(C=C(O1)C)C)([O]=C(C=C(O2)C)C)[n]1cc(ncc1)c1ccc(c2cc(nc(c2)c2ccncc2)c2cc[n]([Zn]34([O]=C(C=C(O3)C)C)[O]=C(C=C(O4)C)C)cc2)cc1
• Title of publication: Structural characterization of a hybrid terpyridine‒pyrazine ligand and its one-dimensional Zn^II^ coordination polymer: a computational approach to <i>conventional</i> and <i>nonconventional</i> intermolecular interactions
• Authors of publication: Granifo, Juan; Gaviño, Rubén; Suárez, Sebastián; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 10.8329 ± 0.0011 Å
• b: 11.2168 ± 0.0016 Å
• c: 14.259 ± 0.003 Å
• α: 65.938 ± 0.011°
• β: 88.829 ± 0.012°
• γ: 76.828 ± 0.01°
• Cell volume: 1535.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes