Information card for entry 2236493

Structure parameters

• Common name: CAU-72
• Chemical name: <i>catena</i>-poly[zinc-μ~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10- diyl)bis(methylene)]dibenzoato}]
• Formula: C24 H28 N2 O6 Zn
• Calculated formula: C24 H28 N2 O6 Zn
• SMILES: [Zn]12345[O]6CC[N]1(Cc1cc(C(=O)O[Zn]789%10[O]%11CC[N]7(Cc7cc(C(=O)O5)ccc7)CC[O]8CC[N]9(Cc5cc(C(=O)O[Zn]789[O]%12CC[N]7(Cc7cc(C(=O)O%10)ccc7)CC[O]8CC[N]9(Cc7cc(C(=O)[O-])ccc7)CC%12)ccc5)CC%11)ccc1)CC[O]2CC[N]3(Cc1cc(C(=O)O[Zn]235[O]7CC[N]2(Cc2cc(C(=O)O4)ccc2)CC[O]3CC[N]5(Cc2cc(C(=O)[O-])ccc2)CC7)ccc1)CC6
• Title of publication: <i>catena</i>-Poly[zinc-μ~3~-{3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}]
• Authors of publication: Ingram, C. W.; Liao, L.; Bacsa, J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: m1410
• a: 20.7264 ± 0.0015 Å
• b: 8.9791 ± 0.0007 Å
• c: 13.9745 ± 0.0019 Å
• α: 90°
• β: 127.2 ± 0.004°
• γ: 90°
• Cell volume: 2071.5 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes