Information card for entry 1570542

Structure parameters

• Formula: C21 H26 N2 O3
• Calculated formula: C21 H26 N2 O3
• Title of publication: Negative to positive axial thermal expansion switching of an organic crystal: contribution to multistep photoactuation.
• Authors of publication: Hasebe, Shodai; Hagiwara, Yuki; Ueno, Takashi; Asahi, Toru; Koshima, Hideko
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1088 - 1097
• a: 6.0455 ± 0.0006 Å
• b: 10.3195 ± 0.001 Å
• c: 16.7114 ± 0.0017 Å
• α: 101.333 ± 0.007°
• β: 92.155 ± 0.006°
• γ: 101.65 ± 0.007°
• Cell volume: 997.93 ± 0.18 ų
• Cell temperature: 279.95 K
• Ambient diffraction temperature: 279.95 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No