Information card for entry 1554213

Structure parameters

• Common name: (benzo[ghi]perylene)2TCNQ
• Formula: C56 H28 N4
• Calculated formula: C56 H28 N4
• SMILES: c1ccc2ccc3ccc4ccc5cccc6c1c2c3c4c56.c1ccc2ccc3ccc4ccc5cccc6c1c2c3c4c56.C1(C=CC(C=C1)=C(C#N)C#N)=C(C#N)C#N
• 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: 7.1246 ± 0.0008 Å
• b: 12.3495 ± 0.0014 Å
• c: 21.257 ± 0.003 Å
• α: 78.598 ± 0.002°
• β: 80.637 ± 0.002°
• γ: 80.207 ± 0.002°
• Cell volume: 1790.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No