Information card for entry 4077646

Structure parameters

• Formula: C62 H91 Li3 N4 O6 Sm
• Calculated formula: C62 H91 Li3 N4 O6 Sm
• SMILES: [Sm]123456789%10%11([N]%12%13[Li]%14%15%16%17([O]%18([Li][N]%193[C]39=[CH]%10[CH]%11=[C]8%19C8(c9n2c(C2([C]%107[N]1([C]4(C1([C]%12%15=[CH]%14[CH]%16=[C]%13%17C43CCCCC4)CCCCC1)=[CH]5[CH]6=%10)[Li]%18[O]1CCCC1)CCCCC2)cc9)CCCCC8)C=C)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Dinitrogen Labile Coordination versus Four-Electron Reduction, THF Cleavage, and Fragmentation Promoted by a (calix-tetrapyrrole)Sm(II) Complex
• Authors of publication: Guan, Jingwen; Dubé, Tiffany; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 4820 - 4827
• a: 21.744 ± 0.004 Å
• b: 14.088 ± 0.002 Å
• c: 19.271 ± 0.003 Å
• α: 90°
• β: 91.715 ± 0.003°
• γ: 90°
• Cell volume: 5900.6 ± 1.7 ų
• Cell temperature: 238 ± 2 K
• Ambient diffraction temperature: 238 ± 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: 0.0922
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No