Information card for entry 7108643

Structure parameters

• Chemical name: 2,3-bis(5-methyl-2-phenyl-4-thiazolyl)-1-phenylinden-1-ol
• Formula: C36 H27 Cl3 N2 O S2
• Calculated formula: C36 H27 Cl3 N2 O S2
• SMILES: ClC(Cl)Cl.s1c(c(nc1c1ccccc1)C1=C(c2ccccc2C1(O)c1ccccc1)c1nc(sc1C)c1ccccc1)C
• Title of publication: Bisarylindenols: fixation of conformation leads to exceptional properties of photochromism based on 6pi-electrocyclization
• Authors of publication: Hatsune Ogawa; Kazuya Takagi; Takashi Ubukata; Akiko Okamoto; Noriyuki Yonezawa; Stephanie Delbaere; Yasushi Yokoyama
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11838
• a: 14.4711 ± 0.0002 Å
• b: 28.85 ± 0.0005 Å
• c: 7.6973 ± 0.0001 Å
• α: 90°
• β: 93.099 ± 0.001°
• γ: 90°
• Cell volume: 3208.86 ± 0.08 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 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: 0.0517
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No