Information card for entry 4322557

Structure parameters

• Formula: C80 H112 N8 Na2 O2 Pr2
• Calculated formula: C80 H112 N8 Na2 O2 Pr2
• SMILES: c12C(CC)(CC)[c]34n5[Pr]6789%10%11%12%13%144([c]4(n7[c]8(C(c7n9c(cc7)C([c]5%10[cH]%11[cH]3%12)(CC)CC)(CC)CC)[cH]%13[cH]4%14)C(c(cc1)n26)(CC)CC)[O]1CCCC1.[Na+]
• 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: 11.726 ± 0.003 Å
• b: 13.46 ± 0.002 Å
• c: 14.693 ± 0.005 Å
• α: 77.86 ± 0.03°
• β: 72.47 ± 0.03°
• γ: 67.738 ± 0.01°
• Cell volume: 2034.3 ± 1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No