Information card for entry 7050050

Structure parameters

• Formula: C178 H244 N20 O28 U4
• Calculated formula: C178 H240 N20 O28 U4
• SMILES: c12c3c(cc(c1)C(C)(C)C)Cc1c4O[U]56(O3)(Oc3c(Cc4cc(c1)C(C)(C)C)cc(cc3Cc1c3O[U]478(=O)(=O)[O]5N(=[O]6)=[O]4[U]456(Oc9c(Cc%10c%11O[U]%12%13(Oc%14c(cc(cc%14Cc%14c(O%12)c(cc(c%14)C(C)(C)C)Cc%11cc(c%10)C(C)(C)C)C(C)(C)C)COCc%10c(O7)c(Cc3cc(c1)C(C)(C)C)cc(c%10)C(C)(C)C)(=O)(=O)[O]5N(=[O]%13)=[O]86)cc(cc9Cc1c(O4)c(cc(c1)C(C)(C)C)COC2)C(C)(C)C)(=O)=O)C(C)(C)C)(=O)=O.[NH+]12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2.N12CCN(CC1)CC2.n1ccccc1.n1ccccc1.c1ncccc1.O.[NH+]12CCN(CC1)CC2.[NH+]12CCN(CC1)CC2.N12CCN(CC1)CC2.n1ccccc1.n1ccccc1.c1ccccn1.O
• Title of publication: Synthesis of homooxacalixarenes with 5 and 10 phenol units and crystal structure of their complexes with uranyl ions
• Authors of publication: Bernardo Masci; Pierre Thuéry
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 493
• a: 13.45 ± 0.0014 Å
• b: 19.1428 ± 0.0016 Å
• c: 20.2899 ± 0.0018 Å
• α: 117.13 ± 0.006°
• β: 102.485 ± 0.007°
• γ: 96.117 ± 0.007°
• Cell volume: 4411 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2695
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No