Information card for entry 1100985

Structure parameters

• Formula: C20 H12.4 O2
• Calculated formula: C20 H8 O2
• SMILES: O=C1C=CC(=O)C2=C1C1C3=C(C2C2=C1C(=O)C=CC2=O)C(=O)C=CC3=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: 13.984 ± 0.001 Å
• b: 12.722 ± 0.002 Å
• c: 8.024 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1427.5 ± 0.4 ų
• Cell temperature: 299.2 K
• Ambient diffraction temperature: 299.2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1592
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2639
• Weighted residual factors for all reflections included in the refinement: 0.2835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No