Information card for entry 2004394

Structure parameters

• Chemical name: 4,5,8,11-tetrachloro-9,10-dimethyl-1,1,2,2,6,6,7,7-octaphenyl- phenanthrodicyclobutene toluene solvate
• Formula: C78.5 H58 Cl4
• Calculated formula: C78.5 H54 Cl4
• 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: 11.415 ± 0.004 Å
• b: 14.316 ± 0.002 Å
• c: 18.785 ± 0.004 Å
• α: 85.29 ± 0.02°
• β: 79.11 ± 0.03°
• γ: 82.63 ± 0.03°
• Cell volume: 2984.3 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.1953
• Weighted residual factors for significantly intense reflections: 0.1863
• Goodness-of-fit parameter for all reflections: 1.317
• Goodness-of-fit parameter for significantly intense reflections: 1.397
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No