Information card for entry 4077645

Structure parameters

• Formula: C50 H67 Li3 N4 O3 Sm
• Calculated formula: C50 H67 Li3 N4 O3 Sm
• SMILES: [Sm]123456789%10%11([N]%12%13[Li]%14%15%16%17[O]%18([Li][N]%193[C]3%10=[CH]9[CH]8=[C]7%19C7(c8n2c(C2([C]96[N]1([C]4(C1([C]%12%16=[CH]%15[CH]%14=[C]%13%17C43CCCCC4)CCCCC1)=[CH]5[CH]=9%11)[Li]%18[O]1CCCC1)CCCCC2)cc8)CCCCC7)C=C)[O]1CCCC1
• 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: 20.78 ± 0.003 Å
• b: 18.755 ± 0.003 Å
• c: 12.1258 ± 0.0017 Å
• α: 90°
• β: 99.509 ± 0.002°
• γ: 90°
• Cell volume: 4660.8 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1037
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No