Information card for entry 1101055

Structure parameters

• Common name: triptycenehydroquinone (TPHQ)
• Formula: C20 H14 O2
• Calculated formula: C20 H14 O2
• SMILES: c1(ccc(c2C3c4ccccc4C(c12)c1ccccc31)O)O
• Title of publication: Solid solution of triptycenequinone and triptycenehydroquinone as a non-stoichiometric quinhydrone. Bathochromic changes in color caused by local intermolecular interaction between p-benzoquinone and hydroquinone moieties
• Authors of publication: Yamamura, Kimiaki; Kawashima Taiga; Eda, Kazuo; Tajima, Fukue; Hashimoto, Masao
• Journal of publication: Journal of Molecular Structure
• Year of publication: 2005
• Journal volume: 737
• Journal issue: 1
• Pages of publication: 1 - 6
• a: 27.864 ± 0.003 Å
• b: 27.864 ± 0.003 Å
• c: 12.983 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8729.7 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.2565
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.2649
• Weighted residual factors for all reflections included in the refinement: 0.3423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No