Information card for entry 4077393

Structure parameters

• Formula: C72 H112 I4 Li2 N4 O8 U2
• Calculated formula: C72 H112 I4 Li2 N4 O8 U2
• SMILES: [c]123C4([c]56[cH]7[cH]8[c]9%10C%11([c]%12%13[cH]%14[cH]%15[c]%16%17[n]%18%12[U]3%13%14%15%16%12%19%20%21%22(I)([n]32[c]%19([cH]%20[cH]1%21)C1([c]2%13[cH]%14[cH]%15[c]%16(C%19%17CCCCC%19)[n]2%22[U]36789%18%13%14%15%16(I)(I)[n]5%10%12)CCCCC1)I)CCCCC%11)CCCCC4.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Dinuclear Trivalent and Mixed-Valence Uranium [(−CH2−)5]4-calix[4]tetrapyrrole Complexes with Short Intermetallic Distances
• Authors of publication: Korobkov, Ilia; Gambarotta, Sandro; Yap, Glenn P. A.; Thompson, Laurence; Hay, P. Jeffrey
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 25
• Pages of publication: 5440
• a: 18.344 ± 0.002 Å
• b: 18.344 ± 0.002 Å
• c: 47.367 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15939 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No