Information card for entry 1501743

Structure parameters

• Formula: C29 H17 N
• Calculated formula: C29 H17 N
• SMILES: c1ccc2c(c1)cc1c(c2)ccc2c1cc1c(ccc3c1cc1c(c3)cccc1)n2
• Title of publication: Impact of Nitrogen Substitution and Molecular Orientation on the Energy-Level Alignment of Heteroacene Films
• Authors of publication: Xin, Qian; Duhm, Steffen; Hosoumi, Shunsuke; Ueno, Nobuo; Tao, Xu-tang; Kera, Satoshi
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 31
• Pages of publication: 15502
• a: 12.102 ± 0.005 Å
• b: 6.175 ± 0.005 Å
• c: 25.167 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.532 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1878.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1588
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No