Information card for entry 4113825

Structure parameters

• Common name: 5-phenyl-1,2:3,4-bis(bicyclo[2.2.2]octeno)cyclopentadienylsodium-(THF)3
• Formula: C35 H49 Na O3
• Calculated formula: C35 H49 Na O3
• SMILES: [c]12([c]34[c]5([c]67[c]1(C1CCC6CC1)[Na]2457([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)C1CCC3CC1)c1ccccc1
• 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: 9.6261 ± 0.0009 Å
• b: 10.5597 ± 0.001 Å
• c: 16.1138 ± 0.0015 Å
• α: 76.72 ± 0.002°
• β: 88.816 ± 0.002°
• γ: 69.497 ± 0.002°
• Cell volume: 1489.9 ± 0.2 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: 0.0688
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No