Information card for entry 7221534

Structure parameters

• Formula: C48 H28 N12 O16 S2 U2
• Calculated formula: C48 H28 N12 O16 S2 U2
• SMILES: c1([n]2[U]3(=O)(OC(=O)c4sc(cc4)C(=O)O[U]4([n]5c(c6ccccn6)nc(c6ccccn6)nc5c5[n]4cccc5)(=O)(=O)OC(=O)c4sc(cc4)C(=O)O3)([n]3c(c2nc(n1)c1ccccn1)cccc3)=O)c1ccccn1.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: 9.314 ± 0.004 Å
• b: 10.897 ± 0.005 Å
• c: 14.017 ± 0.006 Å
• α: 67.557 ± 0.006°
• β: 77.931 ± 0.007°
• γ: 85.379 ± 0.007°
• Cell volume: 1285.8 ± 1 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: 0.0529
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No