Information card for entry 4515353

Structure parameters

• Formula: C18 H15 I N2 S
• Calculated formula: C18 H15 I N2 S
• SMILES: s1c2ccccc2[n+](c1/C=C/c1c[nH]c2ccccc12)C.[I-]
• Title of publication: Cationic Organochalcogen with Monomer/Excimer Emissions for Dual-Color Live Cell Imaging and Cell Damage Diagnosis.
• Authors of publication: Chao, Xi-Juan; Wang, Kang-Nan; Sun, Li-Li; Cao, Qian; Ke, Zhuo-Feng; Cao, Du-Xia; Mao, Zong-Wan
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2018
• Journal volume: 10
• Journal issue: 16
• Pages of publication: 13264 - 13273
• a: 5.5892 ± 0.0003 Å
• b: 17.067 ± 0.0008 Å
• c: 17.5688 ± 0.0012 Å
• α: 90°
• β: 99.61 ± 0.007°
• γ: 90°
• Cell volume: 1652.39 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0886
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.205
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No