Information card for entry 4111264

Structure parameters

• Chemical name: 9,10,11,20,21,22-Hexaphenyltetrabenzo[a,c,l,n]pentacene
• Formula: C74 H46
• Calculated formula: C74 H46
• SMILES: c1cccc2c3ccccc3c3c(c4c(c5c(c6c7ccccc7c7ccccc7c6c(c5c(c4c(c3c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Structure, and Resolution of Exceptionally Twisted Pentacenes
• Authors of publication: Jun Lu; Douglas M. Ho; Nancy J. Vogelaar; Christina M. Kraml; Stefan Bernhard; Neal Byrne; Laura R. Kim; Robert A. Pascal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 17043 - 17050
• a: 15.5738 ± 0.0005 Å
• b: 17.2429 ± 0.0008 Å
• c: 18.2439 ± 0.0008 Å
• α: 90°
• β: 90.816 ± 0.002°
• γ: 90°
• Cell volume: 4898.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections: 1.056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.97791 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No