Information card for entry 4322554

Structure parameters

• Formula: C48 H72 Gd N4 Na O3
• Calculated formula: C48 H72 Gd N4 Na O3
• SMILES: [Gd]123456789%10%11([n]%12%13[c]%14%15[cH]%16[cH]%17[c]%18%12C([c]%12%11[cH]%10[cH]9[c]8(n3%12)C(c3n2c(C([c]27[n]1([c]4(C%14(CC)CC)[cH]5[cH]62)[Na]%13%15%16%17%18([O]1CCCC1)[O]1CCCC1)(CC)CC)cc3)(CC)CC)(CC)CC)[O]1CCCC1
• 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: 12.426 ± 0.003 Å
• b: 16.322 ± 0.003 Å
• c: 22.572 ± 0.005 Å
• α: 90°
• β: 94.05 ± 0.03°
• γ: 90°
• Cell volume: 4566.6 ± 1.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.2011
• Residual factor for significantly intense reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No