Information card for entry 7110371

Structure parameters

• Formula: C104 H176 N10 Na4 O16 Pr2
• Calculated formula: C104 H176 N10 Na4 O16 Pr2
• SMILES: [Pr]123456789%10%11%12([N]%13[C]%145C(c5[n]3c(C([C]3%10=[CH]%11[CH]9=[C]98[N]23[Na]238%10%15([O](C)CC[O]2C)[N]21[C]3(C([C]7%13=[CH]%12[CH]6=%14)(CC)CC)=[CH]8[CH]%10=[C]%152C9(CC)CC)(CC)CC)cc5)(CC)CC)[N]1[Pr]2356789%10%11%12([N]%13[C]%149C([C]9%15[Na]%16%17%18%19%20([O](C)CC[O]%20C)[N]29[C]%17(C([C]28[N]3%16[C]6(C(c3[n]5c(C([C]%11%13=[CH]%10[CH]=%14)(CC)CC)cc3)(CC)CC)=[CH]%12[CH]7=2)(CC)CC)=[CH]%18[CH]=%15%19)(CC)CC)[N]4=1.[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: The fixation and reduction of dinitrogen using lanthanides: praseodymium and neodymium meso-octaethylporphyrinogen‒dinitrogen complexes
• Authors of publication: Campazzi, Elisa; Solari, Euro; Floriani, Carlo; Scopelliti, Rosario
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 23
• Pages of publication: 2603
• a: 20.1877 ± 0.0014 Å
• b: 19.2513 ± 0.0014 Å
• c: 29.745 ± 0.002 Å
• α: 90°
• β: 94.134 ± 0.006°
• γ: 90°
• Cell volume: 11530 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No