Information card for entry 4135294

Structure parameters

• Formula: C89 H76 Cl4 N6 O3 S16
• Calculated formula: C89 H76 Cl4 N6 O3 S16
• SMILES: S1c2c(SC1=C1Sc3c(S1)cccc3)c1[nH]c2C(c2[nH]c(C(c3[nH]c(C(c4[nH]c(C1(C)C)c1SC(Sc41)=C1Sc4c(S1)cccc4)(C)C)c1c3SC(S1)=C1Sc3c(S1)cccc3)(C)C)c1SC(=C3Sc4ccccc4S3)Sc21)(C)C.[o+]1c2cc(NCC)c(cc2c(c2cc(c(NCC)cc12)C)c1c(cccc1)C(=O)OCC)C.ClC(Cl)Cl.[Cl-]
• Title of publication: Ratiometric Turn-On Fluorophore Displacement Ensembles for Nitroaromatic Explosives Detection
• Authors of publication: Lee, Ji Yoon; Root, Harrison D.; Ali, Rashid; An, Won; Lynch, Vincent M.; Bähring, Steffen; Kim, In Su; Sessler, Jonathan L.; Park, Jung Su
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.2198 ± 0.0009 Å
• b: 19.9501 ± 0.0014 Å
• c: 21.0748 ± 0.0014 Å
• α: 69.421 ± 0.007°
• β: 75.275 ± 0.006°
• γ: 72.132 ± 0.006°
• Cell volume: 4885.3 ± 0.6 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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: 0.188
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1776
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No