Information card for entry 4113824

Structure parameters

• Common name: 5-phenyl-1,2:3,4-bis(bicyclo[2.2.2]octeno)cyclopentadienyllithium-(THF)3
• Formula: C35 H49 Li O3
• Calculated formula: C35 H49 Li O3
• SMILES: C1CCC[O]1[Li]1234([O]5CCCC5)[c]56[c]2(C2CCC5CC2)[c]23[c]1(C1CCC2CC1)[c]46c1ccccc1.C1CCCO1
• Title of publication: Synthesis, Structure, and Dynamic Behavior of Cyclopentadienyl-Lithium, -Sodium, and -Potassium Annelated with Bicyclo[2.2.2]octene Units: A Systematic Study on Site Exchange of Alkali Metals on a Cyclopentadienyl Ring in Tetrahydrofuran
• Authors of publication: Tohru Nishinaga; Daisuke Yamazaki; Helmut Stahr; Atsushi Wakamiya; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7324 - 7335
• a: 10.4024 ± 0.0012 Å
• b: 17.796 ± 0.002 Å
• c: 31.256 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5786.1 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1034
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No