Information card for entry 7119874

Structure parameters

• Formula: C56 H34 Cl6 N2 O2 S6
• Calculated formula: C56 H34 Cl6 N2 O2 S6
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.s1c(nc(c1)c1sc2ccccc2c1C1=C[C@@](SC1=O)(c1ccccc1)[C@]1(SC(=O)C(=C1)c1c(sc2c1cccc2)c1nc(sc1)c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl.ClC(Cl)Cl.s1c(nc(c1)c1sc2ccccc2c1C1=C[C@](SC1=O)(c1ccccc1)[C@@]1(SC(=O)C(=C1)c1c(sc2c1cccc2)c1nc(sc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: A self-contained photoacid generator for super acid based on photochromic terarylene.
• Authors of publication: Li, Ruiji; Nakashima, Takuya; Kawai, Tsuyoshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4339 - 4341
• a: 13.2024 ± 0.0003 Å
• b: 13.1341 ± 0.0003 Å
• c: 29.9533 ± 0.0006 Å
• α: 90°
• β: 94.445 ± 0.007°
• γ: 90°
• Cell volume: 5178.3 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• 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: 0.135
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.2542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No