Information card for entry 4113827

Structure parameters

• Common name: 5-phenyl-1,2:3,4-bis(bicyclo[2.2.2]octeno)cyclopentadiene
• Formula: C23 H26
• Calculated formula: C23 H26
• SMILES: C1(=C2C(=C3[C@@H]4CC[C@H]([C@@H]13)CC4)[C@H]1CC[C@@H]2CC1)c1ccccc1.C1(=C2C(=C3[C@H]4CC[C@@H]([C@H]13)CC4)[C@@H]1CC[C@H]2CC1)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: 6.214 ± 0.003 Å
• b: 11.624 ± 0.005 Å
• c: 13.218 ± 0.008 Å
• α: 113.393 ± 0.01°
• β: 100.585 ± 0.011°
• γ: 98.552 ± 0.007°
• Cell volume: 835 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No