Information card for entry 1508150

Structure parameters

• Formula: C92 H90 Li3 N18 O2 U
• Calculated formula: C92 H90 Li3 N18 O2 U
• SMILES: Cc1cc2c(cc1C)[N]1=Cc3ccc4C(c5ccc6C=[N]7c8c(cc(C)c(C)c8)[N]8=Cc9ccc%10C(c%11ccc%12C=[N]2[U]8(n%11%12)(n9%10)([n]2ccccc2)(O[Li]([n]2ccccc2)([n]2ccccc2)[n]2ccccc2)[O]([Li]1(n34)[n]1ccccc1)[Li]7(n56)[n]1ccccc1)(C)C)(C)C.c1ccncc1.c1cccnc1.c1ccccn1.n1ccccc1
• Title of publication: Uranyl oxo activation and functionalization by metal cation coordination.
• Authors of publication: Arnold, Polly L.; Pécharman, Anne-Frédérique; Hollis, Emmalina; Yahia, Ahmed; Maron, Laurent; Parsons, Simon; Love, Jason B.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1056 - 1061
• a: 15.0681 ± 0.0004 Å
• b: 15.9581 ± 0.0004 Å
• c: 19.1549 ± 0.0005 Å
• α: 94.953 ± 0.001°
• β: 90.628 ± 0.001°
• γ: 114.436 ± 0.001°
• Cell volume: 4172.18 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No