Information card for entry 4317911

Structure parameters

• Formula: C23 H31 I3 N7 O2 U
• Calculated formula: C23 H31 I3 N7 O2 U
• SMILES: [U]123(I)(I)(I)([O]4CCCC4)[n]4c(C[N]3(Cc3[n]1ccnc3)Cc1[n]2ccnc1)cncc4.O1CCCC1
• Title of publication: Structural and Density Functional Studies of Uranium(III) and Lanthanum(III) Complexes with a Neutral Tripodal N-Donor Ligand Suggesting the Presence of a U-N Back-Bonding Interaction
• Authors of publication: Marinella Mazzanti; Raphaël Wietzke; Jacques Pécaut; Jean-Marc Latour; Pascale Maldivi; Michael Remy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2389 - 2399
• a: 13.6903 ± 0.0012 Å
• b: 10.0753 ± 0.0009 Å
• c: 22.586 ± 0.002 Å
• α: 90°
• β: 105.855 ± 0.002°
• γ: 90°
• Cell volume: 2996.9 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No