Information card for entry 7221531

Structure parameters

• Formula: C52 H30 Cl2 N12 O16 U2
• Calculated formula: C52 H30 Cl2 N12 O16 U2
• SMILES: c1cccc2c3[n]4[U]5([n]12)([n]1c(c4nc(c2ncccc2)n3)cccc1)(=O)(=O)OC(=O)c1c(cc(C(=O)O[U]23([n]4ccccc4c4[n]2c(nc(c2ncccc2)n4)c2[n]3cccc2)(=O)(=O)OC(=O)c2c(cc(C(=O)O5)cc2)Cl)cc1)Cl.O.O.O.O
• Title of publication: Synthetic, structural, and luminescence study of uranyl coordination polymers containing chelating terpyridine and trispyridyltriazine ligands
• Authors of publication: Thangavelu, Sonia G.; Pope, Simon J. A.; Cahill, Christopher L.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 32
• Pages of publication: 6236
• a: 8.0819 ± 0.0006 Å
• b: 12.6732 ± 0.001 Å
• c: 13.3764 ± 0.001 Å
• α: 100.472 ± 0.001°
• β: 91.219 ± 0.001°
• γ: 98.444 ± 0.001°
• Cell volume: 1331.01 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0744
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No