Information card for entry 2211684

Structure parameters

• Chemical name: Bis(4-formylbenzoato-<i>κ</i>^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\ <i>κ</i>^2^<i>N</i>,<i>N</i>')cadmium(II)‒bis(<i>μ</i>~2~-4-\ formylbenzoato-<i>κ</i>^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-\ <i>κ</i>^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>κ</i>^2^<i>N</i>,\ <i>N</i>')cadmium(II)] (1/1)
• Formula: C84 H54 Cd3 N6 O18
• Calculated formula: C84 H54 Cd3 N6 O18
• SMILES: C1(c2ccc(cc2)C=O)=[O][Cd]23([n]4cccc5c4c4[n]2cccc4cc5)(O1)[O]=C(c1ccc(cc1)C=O)O3.[n]12c3c4[n](cccc4ccc3ccc1)[Cd]132([O]=C(O1)c1ccc(cc1)C=O)[O]=C(O[Cd]12([n]4c5c(ccc4)ccc4ccc[n]1c54)([O]=C(O2)c1ccc(cc1)C=O)[O]=C(O3)c1ccc(cc1)C=O)c1ccc(cc1)C=O
• Title of publication: Bis(4-formylbenzoato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>{κ</i>}^2^<i>N</i>,<i>N</i>')cadmium(II)‒bis(<i>{μ</i>}~2~-4-formylbenzoato-<i>{κ</i>}^2^<i>O</i>:<i>O</i>')bis[(4-formylbenzoato-<i>{κ</i>}^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-<i>{κ</i>}^2^<i>N</i>,<i>N</i>')cadmium(II)] (1/1)
• Authors of publication: Deng, Zhao-Peng; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3432 - m3434
• a: 16.082 ± 0.003 Å
• b: 23.602 ± 0.005 Å
• c: 9.71 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3685.6 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes