Information card for entry 1507588

Structure parameters

• Formula: C22 H17 B Br2 F3 N S3
• Calculated formula: C22 H17 B Br2 F3 N S3
• SMILES: Br[B]1(Br)[n]2c(c3sc(c(c13)c1c(sc(c1)C)C)c1cc(sc1C)C)ccc(c2)C(F)(F)F
• Title of publication: Photochromic Thienylpyridine-Bis(alkynyl)borane Complexes: Toward Readily Tunable Fluorescence Dyes and Photoswitchable Materials.
• Authors of publication: Wong, Hok-Lai; Wong, Wing-Tak; Yam, Vivian Wing-Wah
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 1862 - 1865
• a: 19.8356 ± 0.0017 Å
• b: 14.2421 ± 0.0012 Å
• c: 9.1127 ± 0.0008 Å
• α: 90°
• β: 102.316 ± 0.001°
• γ: 90°
• Cell volume: 2515.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No