Information card for entry 5000391

Structure parameters

• Common name: Hexabenzotriphenylene
• Chemical name: Dibenzo(f,j)phenanthro(9,10-s)picene
• Formula: C42 H24
• Calculated formula: C42 H24
• SMILES: c12c(c3c(c4c1c1c(c5c4cccc5)cccc1)c1c(c4c3cccc4)cccc1)c1c(c3c2cccc3)cccc1
• Title of publication: The Structure of Hexabenzotriphenylene and the Problem of Overcrowded "D3h" Polycyclic Aromatic Compounds
• Authors of publication: Lisa Barnett; Douglas M. Ho; Kim K. Baldridge; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 727 - 733
• a: 19.8971 ± 0.0008 Å
• b: 6.9274 ± 0.0002 Å
• c: 19.4153 ± 0.0008 Å
• α: 90°
• β: 103.846 ± 0.001°
• γ: 90°
• Cell volume: 2598.35 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.1621
• Weighted residual factors for significantly intense reflections: 0.1417
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No