Information card for entry 7224452

Structure parameters

• Formula: C50 H40 Cd4 N12 O12
• Calculated formula: C50 H40 Cd4 N12 O12
• SMILES: c1[n]2c(C3(c4cccc[n]4[Cd]456([n]7c(C8([O]94[Cd]42([n]2ccccc82)([N](=C=O)[Cd]28%10([n]%11c(C%12(c%13cccc[n]%13[Cd]%139([n]9ccccc9C([O]4%10%13)(O)c4[n]2cccc4)([O]8%12)[N]6=C=O)OC)cccc%11)N=C=O)[O]35)O)cccc7)N=C=O)OC)ccc1
• 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: 13.479 ± 0.0009 Å
• b: 12.6998 ± 0.0006 Å
• c: 15.9841 ± 0.0013 Å
• α: 90°
• β: 106.524 ± 0.008°
• γ: 90°
• Cell volume: 2623.2 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0835
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No