Information card for entry 1554212

Structure parameters

• Common name: benzo[ghi]perylene
• Formula: C22 H12
• Calculated formula: C22 H12
• SMILES: c1ccc2ccc3ccc4ccc5cccc6c1c2c3c4c56
• Title of publication: Charge-transfer complexes based on C2v-symmetric benzo[ghi]perylene: comparison of their dynamic and electronic properties with those of D6h-symmetric coronene
• Authors of publication: Yoshida, Yukihiro; Tango, Shunsuke; Isomura, Kazuhide; Nakamura, Yuto; Kishida, Hideo; Koretsune, Takashi; Sakata, Masafumi; Nakano, Yoshiaki; Yamochi, Hideki; Saito, Gunzi
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 1165
• a: 9.7377 ± 0.0008 Å
• b: 11.9539 ± 0.001 Å
• c: 11.3813 ± 0.001 Å
• α: 90°
• β: 97.968 ± 0.001°
• γ: 90°
• Cell volume: 1312.03 ± 0.19 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: 0.0453
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No