Information card for entry 7233400

Structure parameters

• Formula: C39 H25 N5 O2 S
• Calculated formula: C39 H25 N5 O2 S
• Title of publication: Sequential halochromic/mechanochromic luminescence of pyridyl-substituted solid-state emissive dyes: thermally controlled stepwise recovery of the original emission color
• Authors of publication: Ito, Suguru; Nishimoto, Chika; Nagai, Sayaka
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 38
• Pages of publication: 5699
• a: 9.93969 ± 0.00008 Å
• b: 17.64482 ± 0.00016 Å
• c: 17.57204 ± 0.00014 Å
• α: 90°
• β: 93.1282 ± 0.0008°
• γ: 90°
• Cell volume: 3077.26 ± 0.04 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No