Information card for entry 7224451

Structure parameters

• Formula: C52 H44 Cd4 N12 O12
• Calculated formula: C52 H44 Cd4 N12 O12
• SMILES: c1cccc2C3([O]45[Cd]67([n]12)([n]1c(cccc1)C1(c2cccc[n]2[Cd]24([n]4c3cccc4)([O]61[Cd]134([n]6ccccc6C6(c8cccc[n]8[Cd]85([n]5ccccc5C(c5cccc[n]15)([O]248)[OH]C)([O]736)N=C=O)[OH]C)N=C=O)N=C=O)[OH]C)N=C=O)[OH]C
• 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: 18.469 ± 0.0007 Å
• b: 18.469 ± 0.0007 Å
• c: 30.558 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10423.5 ± 0.9 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: 0.0838
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No