Information card for entry 7224453

Structure parameters

• Formula: C46 H40 Cd4 N16 O14
• Calculated formula: C46 H40 Cd4 N16 O14
• SMILES: c1cccc2[n]1[Cd]1345[n]6ccccc6C6([O]74[Cd]489([n]%10ccccc%10C%10(c%11cccc[n]%11[Cd]%11%12([N]1=N#N)([n]1c(C([O]59%11)(O)c5[n]4cccc5)cccc1)([O]8%10)ON(=[O]%12)=O)OC)[N]([Cd]147([n]5c(C2([O]31)OC)cccc5)([n]1c6cccc1)ON(=[O]4)=O)=N#N)O
• 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: 13.4664 ± 0.0006 Å
• b: 12.4449 ± 0.0005 Å
• c: 16.1614 ± 0.0007 Å
• α: 90°
• β: 100.398 ± 0.005°
• γ: 90°
• Cell volume: 2664 ± 0.2 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: 0.0549
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No