Information card for entry 1552291

Structure parameters

• Formula: C39 H31 Cl2 I N4 S
• Calculated formula: C39 H31 Cl2 I N4 S
• SMILES: s1c([n+](c2c1cccc2)C)/C=C/c1ccc(N(c2ccc(cc2)c2ccncc2)c2ccc(c3ccncc3)cc2)cc1.[I-].ClCCl
• Title of publication: Charge-Driven Tripod Somersault on DNA for Ratiometric Fluorescence Imaging of Small Molecules in Nucleus
• Authors of publication: Wang, Kang-Nan; Cao, Qian; Liu, Liu-Yi; Zhao, Zi-Jian; Liu, Wen-Ting; Zhou, Dan-Jie; Tan, Caiping; Xia, Wei; Ji, Liangnian; Mao, Zong-Wan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.9365 ± 0.0003 Å
• b: 10.4295 ± 0.0003 Å
• c: 18.8256 ± 0.0005 Å
• α: 94.895 ± 0.002°
• β: 96.163 ± 0.002°
• γ: 115.854 ± 0.003°
• Cell volume: 1726.38 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2586
• Weighted residual factors for all reflections included in the refinement: 0.2763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No