Information card for entry 7105290

Structure parameters

• Formula: C54 H65 Ce N8 O2
• Calculated formula: C54 H65 Ce N8 O2
• SMILES: [Ce]12345(n6c7C=[N]5c5c([N]4=Cc4[n]3c(C(c3[nH]c(C=Nc8c([N]2=Cc2n1c(C(c6cc7)(CC)CC)cc2)cc(C)c(C)c8)cc3)(CC)CC)cc4)cc(C)c(C)c5)([O]1CCCC1)[O]1CCCC1
• Title of publication: Constructing cerium supramolecular wheels and encapsulating uranium with a Schiff-base calixpyrrole ligand.
• Authors of publication: Arnold, Polly L; Potter, Natalie A; Carmichael, Christopher D; Slawin, Alexandra M Z; Roussel, Paul; Love, Jason B
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 1833 - 1835
• a: 23.4691 ± 0.0005 Å
• b: 12.2848 ± 0.0002 Å
• c: 23.6793 ± 0.0005 Å
• α: 90°
• β: 117.899 ± 0.001°
• γ: 90°
• Cell volume: 6033.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No