Information card for entry 7224449

Structure parameters

• Formula: C48 H44 Cd4 N20 O8
• Calculated formula: C48 H44 Cd4 N20 O8
• SMILES: c1cccc2C3(c4cccc[n]4[Cd]456([n]7ccccc7C7(c8cccc[n]8[Cd]89([n]12)([O]34[Cd]123([n]4ccccc4C4(c%10cccc[n]%10[Cd]%10([O]578)([n]5ccccc5C(c5cccc[n]15)([O]92%10)OC)([O]634)N=N#N)OC)N=N#N)N=N#N)OC)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: 18.418 ± 0.0005 Å
• b: 18.418 ± 0.0005 Å
• c: 30.698 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10413.5 ± 0.8 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No