Information card for entry 1507495

Structure parameters

• Common name: tetrakis(bicyclo[2.2.2]octeno)fluorene
• Formula: C37 H42
• Calculated formula: C37 H42
• SMILES: c12c3c(c4c(c1c1c(c5c(c6c1C1CCC6CC1)C1CCC5CC1)C2)C1CCC4CC1)C1CCC3CC1
• 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: 10.3419 ± 0.001 Å
• b: 22.206 ± 0.002 Å
• c: 12.4509 ± 0.0016 Å
• α: 90.042 ± 0.003°
• β: 114.478 ± 0.002°
• γ: 89.959 ± 0.002°
• Cell volume: 2602.4 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No