Information card for entry 4113826

Structure parameters

• Common name: 5-t-butyl-1,2:3,4-bis(bicyclo[2.2.2]octeno)cyclopentadienylsodium-(THF)3
• Formula: C33 H53 Na O3
• Calculated formula: C33 H53 Na O3
• SMILES: [c]123[c]45C6CCC([c]74[c]4([c]2(C2CCC1CC2)[Na]3574([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)C(C)(C)C)CC6
• 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: 9.6126 ± 0.0011 Å
• b: 10.237 ± 0.0012 Å
• c: 16.5405 ± 0.0019 Å
• α: 98.989 ± 0.002°
• β: 102.266 ± 0.002°
• γ: 107.44 ± 0.002°
• Cell volume: 1474.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No