Information card for entry 4036208

Structure parameters

• Common name: tribenzodecacyclene
• Chemical name: Benzo[1,2-a:3,4-a':5,6-a"]triaceanthrylene
• Formula: C48 H24
• Calculated formula: C48 H24
• SMILES: c12c(c3c(c4c1c1c5c(cc6cccc4c16)cccc5)c1c4c(cc5cccc3c15)cccc4)c1c3c(cc4cccc2c14)cccc3
• Title of publication: Tribenzodecacyclene and hexabenzodecacyclene.
• Authors of publication: Geng, Xin; Mague, Joel T.; Pascal, Jr, Robert A
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4824 - 4827
• a: 27.352 ± 0.004 Å
• b: 28.721 ± 0.006 Å
• c: 8.0562 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6328.8 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 2
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No