Information card for entry 7224454

Structure parameters

• Formula: C48 H40 Cd4 N12 O16
• Calculated formula: C48 H40 Cd4 N12 O16
• SMILES: c1cccc2C3(c4cccc[n]4[Cd]4567([O]3[Cd]389([n]12)[n]1ccccc1C([O]63[Cd]123([n]6ccccc6C6(c%10cccc[n]%10[Cd]%10%11([n]%12c(C([O]83%10)(O)c3[n]1cccc3)cccc%12)([O]26)(ON(=[O]%11)=O)[N]9=C=O)OC)[N]7=C=O)(O)c1[n]5cccc1)ON(=[O]4)=O)OC
• Title of publication: Exploration of Cd(ii)/pseudohalide/di-2-pyridyl ketone chemistry ‒ rational synthesis, structural analysis and photoluminescence
• Authors of publication: Nawrot, I.; Machura, B.; Kruszynski, R.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 2650
• a: 13.3914 ± 0.0006 Å
• b: 12.5725 ± 0.0005 Å
• c: 16.135 ± 0.0009 Å
• α: 90°
• β: 101.274 ± 0.004°
• γ: 90°
• Cell volume: 2664.1 ± 0.2 ų
• Cell temperature: 293 ± 0.2 K
• Ambient diffraction temperature: 293 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No