Information card for entry 7224450

Structure parameters

• Formula: C46 H40 Cd4 N20 O8
• Calculated formula: C46 H40 Cd4 N20 O8
• SMILES: c1cccc2C3(c4cccc[n]4[Cd]456([O]3[Cd]378([n]12)[n]1ccccc1C([O]53[Cd]123([n]5ccccc5C5(c9cccc[n]9[Cd]9([n]%10c(C([O]739)(O)c3[n]1cccc3)cccc%10)([O]25)(N=N#N)[N]8=N#N)OC)[N]6=N#N)(O)c1[n]4cccc1)N=N#N)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: 13.498 ± 0.0005 Å
• b: 12.6484 ± 0.0006 Å
• c: 15.9441 ± 0.0006 Å
• α: 90°
• β: 107.628 ± 0.004°
• γ: 90°
• Cell volume: 2594.28 ± 0.19 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: 0.0513
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No