Information card for entry 4077644

Structure parameters

• Formula: C112 H160 Cl2 Li6 N10 O8 Sm2
• Calculated formula: C112 H160 Cl2 Li6 N10 O8 Sm2
• SMILES: [Sm]123456789%10%11%12([N]%13=[N]%12[Sm]%12%14%15%16%17%18%19%20%21%22%23%13[n]%13%24c%25C%26([c]%27%23[n]%23%19[c]%20(C%19(c%20n%18c(C%18([c]%28%17[n]%12([c]%14(C%12(c%13cc%25)CCCCC%12)[cH]%15[cH]%16%28)[Li]([O]%12CCCC%12)[Cl]([Li]%24[O]%12CCCC%12)[Li]%23[O]%12CCCC%12)CCCCC%18)cc%20)CCCCC%19)[cH]%21[cH]%22%27)CCCCC%26)[n]%12%13c%14C%15([c]%16%11[n]%117[c]8(C7(c8n6c(C6([c]%175[n]1([c]2(C1(c%12cc%14)CCCCC1)[cH]3[cH]4%17)[Li]([O]1CCCC1)[Cl]([Li]%13[O]1CCCC1)[Li]%11[O]1CCCC1)CCCCC6)cc8)CCCCC7)[cH]9[cH]%10%16)CCCCC%15.O1CCCC1.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: 15.594 ± 0.004 Å
• b: 16.407 ± 0.004 Å
• c: 21.718 ± 0.005 Å
• α: 90°
• β: 96.97 ± 0.006°
• γ: 90°
• Cell volume: 5516 ± 2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.1581
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No