Information card for entry 7102031

Structure parameters

• Formula: C68 H124 Cl6 Li2 N12 O4 U2
• Calculated formula: C68 H124 Cl6 Li2 N12 O4 U2
• SMILES: [U]12345([N](C6CCCCC6)=C(N6[U]789([N]16C(=[N]4C1CCCCC1)NC1CCCCC1)([N]2(C(=[N]8C1CCCCC1)NC1CCCCC1)[N]3=C(N7C1CCCCC1)NC1CCCCC1)(Cl)[Cl][Li]([Cl]9)([O]1CCCC1)[O]1CCCC1)NC1CCCCC1)(Cl)[Cl][Li]([Cl]5)([O]1CCCC1)[O]1CCCC1
• Title of publication: The first urea azine molecule and its coordination to uranium in the first actinide guanidinate complexes.
• Authors of publication: Villiers, Claude; Thuéry, Pierre; Ephritikhine, Michel
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 27
• Pages of publication: 2832 - 2834
• a: 16.2729 ± 0.0006 Å
• b: 21.7473 ± 0.0006 Å
• c: 22.4638 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7949.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No