Information card for entry 2235399

Structure parameters

• Chemical name: Poly[[[μ-4,4'-(dimethylsilanediyl)dibenzoato][μ-1,1'-(1,4- phenylene)di-1<i>H</i>-imidazole]zinc] monohydrate]
• Formula: C28 H26 N4 O5 Si Zn
• Calculated formula: C28 H26 N4 O5 Si Zn
• SMILES: [Zn]12(OC(=O)c3cccc([Si](C)(C)c4cccc(c4)C(=O)O[Zn](OC(=O)c4cccc([Si](C)(C)c5cccc(c5)C(=O)O1)c4)[n]1ccn(c1)c1ccc(cc1)n1cc[n](c1)[Zn]1(OC(=O)c4cccc([Si](c5cccc(C(=O)O[Zn]([n]6ccn(c6)c6ccc(cc6)n6cc[n]2c6)OC(=O)c2cccc([Si](c6cccc(C(=O)O1)c6)(C)C)c2)c5)(C)C)c4)[n]1ccn(c1)c1ccc(cc1)n1ccnc1)c3)[n]1ccn(c1)c1ccc(cc1)n1ccnc1.O.O.O.O
• Title of publication: Poly[[[μ-3,3'-(dimethylsilanediyl)dibenzoato][μ-1,1'-(1,4-phenylene)di-1<i>H</i>-imidazole]zinc] monohydrate]
• Authors of publication: Huang, Guohui; Bei, Yiling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: m865 - m866
• a: 9.448 ± 0.0011 Å
• b: 23.959 ± 0.003 Å
• c: 12.3083 ± 0.0013 Å
• α: 90°
• β: 110.029 ± 0.002°
• γ: 90°
• Cell volume: 2617.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No