Information card for entry 1569321

Structure parameters

• Formula: C36 H28 Br2 N2 O2
• Calculated formula: C36 H28 Br2 N2 O2
• Title of publication: Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations
• Authors of publication: Yin, Xiuping; Li, Xinxing; Li, Xuyi; Biczysko, Malgorzata; Zhu, Shourong; Xu, Jiaqiang; Bai, Yue-Ling
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 7016 - 7025
• a: 14.4466 ± 0.0003 Å
• b: 18.0374 ± 0.0003 Å
• c: 17.9239 ± 0.0003 Å
• α: 90°
• β: 98.983 ± 0.001°
• γ: 90°
• Cell volume: 4613.31 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No