Information card for entry 4077648

Structure parameters

• Formula: C93 H112 Li3 N10 O2 Sm3
• Calculated formula: C93 H112 Li3 N10 O2 Sm3
• SMILES: [Sm]123456789%10%11N%12%13%14[Sm]%15%16%17%18%19%20%21(N%221%14[Sm]1%14%23%24%25%26%27%28%29%30%31%12n%12c%32C%33([C]%34%29[N]%23([Li]%22)[C]%27(C%22([C]%23%11=[CH]%10[CH]9=[C]8([N]3%14%23)C3([C]8%26[N]1([C]%24(C1(c%12cc%32)CCCCC1)=[CH]%25[CH]%30=8)[Li]%13)CCCCC3)CCCCC%22)=[CH]%31[CH]%28=%34)CCCCC%33)[N]1([Li]([O]3CCCC3)[O]3CCCC3)[C]3%18C8(c9n%17c(C%10([C]%117=[CH]6[CH]5=[C]4([N]2%16%11)C2(c4n%15c(C5([C]%211=[CH]%20[CH]%19=3)CCCCC5)cc4)CCCCC2)CCCCC%10)cc9)CCCCC8.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: 13.286 ± 0.002 Å
• b: 29.145 ± 0.004 Å
• c: 22.784 ± 0.003 Å
• α: 90°
• β: 103.602 ± 0.002°
• γ: 90°
• Cell volume: 8575 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No