Information card for entry 1557194

Structure parameters

• Formula: C20 H14
• Calculated formula: C20 H14
• SMILES: c1(cc2ccccc2cc1)c1cc2ccccc2cc1
• Title of publication: Linear Biazulene Isomers: Effects of Molecular and Packing Structure on Optoelectronic and Charge-Transport Properties
• Authors of publication: Shibuya, Yusuke; Aonuma, Kazuhiro; Kimura, Tomohiro; Kaneko, Takuro; Fujiwara, Wataru; Yamaguchi, Yuji; Kumaki, Daisuke; Tokito, Shizuo; Katagiri, Hiroshi
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2020
• a: 13.5349 ± 0.0007 Å
• b: 6.0042 ± 0.0003 Å
• c: 8.1543 ± 0.0004 Å
• α: 90°
• β: 94.232 ± 0.004°
• γ: 90°
• Cell volume: 660.86 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0712
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No