Information card for entry 7224455

Structure parameters

• Formula: C48 H40 Cd4 N12 O16
• Calculated formula: C48 H40 Cd4 N12 O16
• SMILES: c1c[n]2c(C3(OC)c4cccc[n]4[Cd]4567([O]89C(O)(c%10[n](cccc%10)[Cd]%1028([N](=C=O)[Cd]28%11%12([n]%13c(cccc%13)C%13([O]8[Cd]89([n]9ccccc%139)([n]9ccccc9C(c9[n]2cccc9)([O]%10%128)O)[N]7=C=O)OC)ON(=[O]%11)=O)[O]35)c2[n]4cccc2)ON(=[O]6)=O)cc1
• 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: 12.5084 ± 0.0005 Å
• b: 19.1468 ± 0.0009 Å
• c: 22.4328 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5372.6 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No