Information card for entry 4322555

Structure parameters

• Formula: C96 H156 N8 Na2 O12 Sm2
• Calculated formula: C96 H96 N8 Na2 O12 Sm2
• SMILES: c12C([c]34n5[c]6(C(c7n8c(C([c]9%10[c]%11%12[cH]%13[c]%14([nH]9%15)C(c(cc1)n2[Sm]456812%10%12%13%14%15[c]45[cH]6[c]89C(c%10ccc%12C([c]%13%14[cH]%15[cH]%16[c]%17%18n%13[Sm]469%11%14%15%16%18%13%19(n%10%12)n4c(C([c]5%13n8%19)(CC)CC)ccc4C%17(CC)CC)(CC)CC)(CC)CC)(CC)CC)(CC)CC)cc7)(CC)CC)[cH]1[cH]32)(CC)CC.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• Title of publication: Cyclopentadienyl Behavior of Pyrrolyl Anions within the meso-Octaethylporphyrinogen-Binding Lanthanides: Carbon-Hydrogen and Metal-Carbon Bond Rearrangements
• Authors of publication: Elisa Campazzi; Euro Solari; Rosario Scopelliti; Carlo Floriani
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 6240 - 6245
• a: 12.556 ± 0.003 Å
• b: 24.187 ± 0.004 Å
• c: 18.759 ± 0.003 Å
• α: 90°
• β: 99.61 ± 0.03°
• γ: 90°
• Cell volume: 5617 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0939
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No