Information card for entry 2004393

Structure parameters

• Chemical name: 3,8-Dichloro-1,1,2,2-tetraphenylnaphthocyclobutene
• Formula: C36 H24 Cl2
• Calculated formula: C36 H24 Cl2
• SMILES: Clc1c2C(C(c2c(Cl)c2c1cccc2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Extremely Long C—C Bonds in Strained 1,1,2,2-Tetraphenylcyclobutaarenes: 3,8-Dichloro-1,1,2,2-tetraphenylcyclobuta[<i>b</i>]naphthalene, C~36~H~24~Cl~2~, and 3,6,9,10-Tetrachloro-4,5-dimethyl-1,1,2,2,7,7,8,8-octaphenyldicyclobuta[<i>b</i>,<i>h</i>]phenanthrene Toluene Solvate, C~68~H~46~Cl~4~.1.5C~7~H~8~
• Authors of publication: Toda, F.; Tanaka, K.; Stein, Z.; Goldberg, I.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 177 - 180
• a: 8.988 ± 0.006 Å
• b: 16.861 ± 0.004 Å
• c: 17.737 ± 0.002 Å
• α: 90°
• β: 96.48 ± 0.03°
• γ: 90°
• Cell volume: 2670.8 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.1391
• Goodness-of-fit parameter for all reflections: 0.924
• Goodness-of-fit parameter for significantly intense reflections: 0.965
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No