Information card for entry 7224448

Structure parameters

• Formula: C28 H24 Cd2 N8 O4 S4
• Calculated formula: C28 H24 Cd2 N8 O4 S4
• SMILES: c1cccc2[n]1[Cd]13([n]4c(C2(O)[O]1C)cccc4)([N]#CS[Cd]12([n]4ccccc4C(c4cccc[n]14)(O)[O]2C)([N]#CS3)SC#N)SC#N
• 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: 8.5984 ± 0.0006 Å
• b: 9.9463 ± 0.0007 Å
• c: 10.6576 ± 0.0006 Å
• α: 100.46 ± 0.005°
• β: 108.911 ± 0.005°
• γ: 92.653 ± 0.005°
• Cell volume: 842.5 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No