Information card for entry 2018700

Structure parameters

• Chemical name: <i>catena</i>-poly[[aquapyridinecadmium(II)]μ~3~-{4,4'-[(2,4,6-trimethyl- 1,3-phenylene)bis(methylene)]dibenzoato}]
• Formula: C30 H29 Cd N O5
• Calculated formula: C30 H29 Cd N O5
• SMILES: [Cd]12([OH2])([n]3ccccc3)OC(=O)c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C3=[O][Cd]4([OH2])(O3)([n]3ccccc3)OC(c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C(=[O]1)O2)=[O][Cd]12([OH2])([n]3ccccc3)OC(=[O]4)c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C3=[O][Cd]([OH2])(O3)([n]3ccccc3)OC(c3ccc(cc3)Cc3c(C)cc(C)c(c3C)Cc3ccc(cc3)C(=[O]1)O2)=[O]
• Title of publication: Biphase synthesis of a one-dimensional coordination polymer based on a dinuclear Cd^II^ secondary building unit and a novel semi-rigid dicarboxylate
• Authors of publication: Zhang, Xiaolai; Ying, Weiyong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m333 - m335
• a: 40.058 ± 0.004 Å
• b: 5.9102 ± 0.0005 Å
• c: 24.142 ± 0.002 Å
• α: 90°
• β: 111.723 ± 0.001°
• γ: 90°
• Cell volume: 5309.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes