Information card for entry 2239955

Structure parameters

• Chemical name: Bis{μ-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)] dihydrate
• Formula: C64 H44 N4 O14 Zn2
• Calculated formula: C64 H44 N4 O14 Zn2
• SMILES: c1ccc2c3[n]1[Zn]145([n]6cccc(c36)cc2)[O]=C(O1)c1ccc(Oc2cccc(Oc3ccc(cc3)C3=[O][Zn]67([n]8cccc9ccc%10ccc[n]6c%10c89)(O3)[O]=C(O7)c3ccc(Oc6cc(Oc7ccc(cc7)C(=[O]4)O5)ccc6)cc3)c2)cc1.O.O
• Title of publication: Crystal structure of bis{μ-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)] dihydrate
• Authors of publication: Li, Ya-Ping; Han, Li-Ying; Ming, Julia; Zang, Hu; Su, Guan-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: m341 - m342
• a: 10.55 ± 0.002 Å
• b: 11.308 ± 0.002 Å
• c: 12.874 ± 0.003 Å
• α: 93.21 ± 0.004°
• β: 104.225 ± 0.004°
• γ: 113.323 ± 0.004°
• Cell volume: 1346.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1045
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes