Information card for entry 2239131

Structure parameters

• Common name: 61-20Co1D
• Chemical name: <i>catena</i>-Poly[{μ~3~-3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}cobalt(II)]
• Formula: C24 H28 Co N2 O6
• Calculated formula: C24 H28 Co N2 O6
• SMILES: [Co]12345[O]6CC[N]1(Cc1cc(C(=O)O[Co]789%10[O]%11CC[N]7(Cc7cc(C(=O)O5)ccc7)CC[O]8CC[N]9(Cc5cc(C(=O)O[Co]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[Co]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[{μ~3~-3,3'-[(1,7-dioxa-4,10-diazacyclododecane-4,10-diyl)bis(methylene)]dibenzoato}cobalt(II)]
• Authors of publication: Liao, Liang; Ingram, Conrad W.; Bacsa, John; Parker, Cass
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: m24
• a: 20.626 ± 0.002 Å
• b: 8.9778 ± 0.001 Å
• c: 13.9263 ± 0.0016 Å
• α: 90°
• β: 127.051 ± 0.001°
• γ: 90°
• Cell volume: 2058.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0667
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes