Information card for entry 7121292

Structure parameters

• Formula: C20 H8 O6
• Calculated formula: C20 H8 O6
• SMILES: C12=C(C(=O)C=CC1=O)C1C3=C(C2C2=C1C(=O)C=CC2=O)C(=O)C=CC3=O
• Title of publication: An exotic band structure of a supramolecular honeycomb lattice formed by a pancake π-π interaction between triradical trianions of triptycene tribenzoquinone.
• Authors of publication: Shuku, Yoshiaki; Mizuno, Asato; Ushiroguchi, Ryo; Hyun, Chang Seok; Ryu, Young Jun; An, Byeong-Kwan; Kwon, Ji Eon; Park, Soo Young; Tsuchiizu, Masahisa; Awaga, Kunio
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 31
• Pages of publication: 3815 - 3818
• a: 10.781 ± 0.003 Å
• b: 10.781 ± 0.003 Å
• c: 12.687 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1474.6 ± 0.7 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 109
• Hermann-Mauguin space group symbol: I 41 m d
• Hall space group symbol: I 4bw -2
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No