Information card for entry 4122215

Structure parameters

• Formula: C83 H74 I N13 O2 U2
• Calculated formula: C83 H74 I N13 O2 U2
• SMILES: C1c2ccc3C(CC)(CC)c4ccc5C=[N]6c7cccc8cc9cccc(c9cc78)[N]7=Cc8ccc9C(CC)(CC)c%10ccc%11C=[N]%12c%13cccc%14cc%15cccc(c%15cc%13%14)[N]=1[U]6(n23)(n45)([n]1ccccc1)(I)O[U]7%12(n89)(n%10%11)([n]1ccccc1)O.c1ccccn1.c1ccccn1.c1ccccn1
• Title of publication: New Chemistry from an Old Reagent: Mono- and Dinuclear Macrocyclic Uranium(III) Complexes from [U(BH4)3(THF)2].
• Authors of publication: Arnold, Polly L.; Stevens, Charlotte J.; Farnaby, Joy H.; Gardiner, Michael G.; Nichol, Gary S.; Love, Jason B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 29
• Pages of publication: 10218 - 10221
• a: 11.0751 ± 0.0002 Å
• b: 15.0152 ± 0.0003 Å
• c: 24.1321 ± 0.0005 Å
• α: 87.395 ± 0.002°
• β: 84.766 ± 0.002°
• γ: 69.187 ± 0.002°
• Cell volume: 3735.17 ± 0.14 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No