Information card for entry 1507296

Structure parameters

• Formula: C56 H32
• Calculated formula: C56 H32
• SMILES: c12c(cccc1)[C@@H]1c3ccccc3c3cccc4[C@H]([C@H]5c6c(c7c2c2c(c(c7c7c5cccc7)c5ccccc5)cccc2)cccc6)c2ccccc2[C@@H]1c34.c12c(cccc1)[C@H]1c3ccccc3c3cccc4[C@@H]([C@@H]5c6c(c7c2c2c(c(c7c7c5cccc7)c5ccccc5)cccc2)cccc6)c2ccccc2[C@H]1c34
• Title of publication: Pyrolysis of a tubular aromatic compound.
• Authors of publication: Deichmann, M.; Näther, C; Herges, Rainer
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 1269 - 1271
• a: 8.5137 ± 0.0005 Å
• b: 20.2068 ± 0.0012 Å
• c: 21.1413 ± 0.0011 Å
• α: 90°
• β: 101.7 ± 0.007°
• γ: 90°
• Cell volume: 3561.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0589
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No