Information card for entry 7028616

Structure parameters

• Formula: C48 H48 Cl4 Li2 N6 O4 P2 U
• Calculated formula: C48 H48 Cl4 Li2 N6 O4 P2 U
• SMILES: [Li]1([N]#CC)([N]#CC)[O](=P(c2ccccc2)(c2ccccc2)c2ccccc2)[Li]([N]#CC)([N]#CC)[O]1(=P(c1ccccc1)(c1ccccc1)c1ccccc1).O=[U](=O)(Cl)(Cl)(Cl)Cl.C(#N)C.C(#N)C
• Title of publication: Synthesis, structure and photophysical properties of [UO2X2(O=PPh3)2] (X = Cl, Br, I).
• Authors of publication: Hashem, Emtithal; McCabe, Thomas; Schulzke, Carola; Baker, Robert J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 3
• Pages of publication: 1125 - 1131
• a: 9.5374 ± 0.0019 Å
• b: 12.329 ± 0.003 Å
• c: 13.578 ± 0.003 Å
• α: 114.91 ± 0.03°
• β: 93.92 ± 0.03°
• γ: 108.1 ± 0.03°
• Cell volume: 1339.1 ± 0.8 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0193
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No