Information card for entry 4322556

Structure parameters

• Formula: C92 H140 N8 Na2 Nd2 O10
• Calculated formula: C92 H140 N8 Na2 Nd2 O10
• SMILES: c12C(CC)(CC)[c]34n5[Nd]6789%10%11%12%13%14%153([c]3(n8[c]6(C(c6n9c(cc6)C([c]5%11[cH]%12[cH]4%13)(CC)CC)(CC)CC)[cH]%14[cH]3%15)C(c(n17)cc2)(CC)CC)[O](C)CC[O]%10C.c12C(CC)(CC)[c]34n5[Nd]6789%10%11%12%13%14%153([c]3(n8[c]6(C(c6n9c(cc6)C([c]5%11[cH]%12[cH]4%13)(CC)CC)(CC)CC)[cH]%14[cH]3%15)C(c(n17)cc2)(CC)CC)[O](C)CC[O]%10C.[Na]1([O]2CC[O]1CC2)[O]1CC[O](CC1)[Na]1[O]2CC[O]1CC2
• 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: 16.236 ± 0.002 Å
• b: 13.46 ± 0.002 Å
• c: 21.626 ± 0.006 Å
• α: 90°
• β: 108.11 ± 0.02°
• γ: 90°
• Cell volume: 4491.9 ± 1.6 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: 0.0482
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No