Information card for entry 1558097

Structure parameters

• Formula: C45 H31 N5 S
• Calculated formula: C45 H31 N5 S
• SMILES: s1nc2c(/C=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)\C#N)ccc(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c2n1
• Title of publication: Deep-red fluorescence from isolated dimers: a highly bright excimer and imaging in vivo
• Authors of publication: Luo, Qing; Li, Lin; Ma, Huili; Lv, Chunyan; Jiang, Xueyan; Gu, Xinggui; An, Zhongfu; Zou, Bo; Zhang, Cheng; Zhang, Yujian
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 6020 - 6025
• a: 7.8139 ± 0.0002 Å
• b: 9.9797 ± 0.0002 Å
• c: 21.6351 ± 0.0007 Å
• α: 87.227 ± 0.002°
• β: 84.36 ± 0.002°
• γ: 86.871 ± 0.002°
• Cell volume: 1674.87 ± 0.08 ų
• Cell temperature: 99.9 ± 0.8 K
• Ambient diffraction temperature: 99.9 ± 0.8 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: 0.0764
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No