Information card for entry 3000589

Structure parameters

• Formula: C16 H16 O8
• Calculated formula: C16 H16 O8
• Title of publication: Application of multiple small-wedge synchrotron crystallography for post-reaction structural characterization of a stimuli-responsive small-molecule crystal
• Authors of publication: Sasaki, Toshiyuki; Nakane, Takanori; Takimoto, Kazuyoshi; Ichiyanagi, Kouhei; Mori, Yuki; Baba, Seiki; Sakai, Naoki; Kurisu, Genji; Miyata, Mikiji; Uno, Takahiro; Itoh, Takahito
• Journal of publication: Bulletin of the Chemical Society of Japan
• Year of publication: 2025
• Journal volume: 98
• a: 8.7157 ± 0.0005 Å
• b: 6.7991 ± 0.0003 Å
• c: 12.3904 ± 0.0007 Å
• α: 90°
• β: 101.692 ± 0.006°
• γ: 90°
• Cell volume: 719.01 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No