Information card for entry 2205036

Structure parameters

• Chemical name: catena-Poly[[[(4'-phenyl-2,2':6',2''-terpyridine-κ^3^N,N',N'')zinc(II)]- μ-terephthalato-κ^2^O:O'] monohydrate]
• Formula: C29 H21 N3 O5 Zn
• Calculated formula: C29 H21 N3 O5 Zn
• SMILES: [Zn]12(OC(=O)c3ccc(cc3)C(=O)O[Zn]34(OC(=O)c5ccc(cc5)C(=O)[O-])[n]5ccccc5c5[n]4c(cc(c5)c4ccccc4)c4[n]3cccc4)[n]3ccccc3c3[n]1c(cc(c3)c1ccccc1)c1[n]2cccc1.O.O
• Title of publication: <i>catena</i>-Poly[[[(4'-phenyl-2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')zinc(II)]-μ-terephthalato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Authors of publication: Tu, Qi-Dong; Yin, Ye-Gao; He, Jun; Xiang, Jing; Li, Dan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: m254 - m256
• a: 9.3325 ± 0.0008 Å
• b: 10.7217 ± 0.0009 Å
• c: 14.2612 ± 0.0012 Å
• α: 77.4 ± 0.001°
• β: 71.961 ± 0.001°
• γ: 65.437 ± 0.001°
• Cell volume: 1227.44 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes