Information card for entry 1507496

Structure parameters

• Common name: tetrakis(bicyclo[2.2.2]octeno)fluorene radical cation
• Formula: C39 H46 Cl10 Sb
• Calculated formula: C39 H46 Cl10 Sb
• SMILES: C(Cl)Cl.C(Cl)Cl.c12c3c(c4c(c1c1c(c5c(c6c1C1CCC6CC1)C1CCC5CC1)C2)C1CCC4CC1)C1CCC3CC1.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl
• Title of publication: Radical Cation and Dication of Fluorene Fully Annelated with Bicyclo[2.2.2]octene Units: Importance of the Quinoidal Resonance Structure in the Cationic Fluorene
• Authors of publication: Nishinaga, Tohru; Inoue, Ryota; Matsuura, Akira; Komatsu, Koichi
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 23
• Pages of publication: 4117
• a: 10.5029 ± 0.0008 Å
• b: 19.6289 ± 0.0015 Å
• c: 20.4634 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4218.7 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No