Information card for entry 1507589

Structure parameters

• Formula: C39 H32 B Cl2 N S3
• Calculated formula: C39 H32 B Cl2 N S3
• SMILES: C(Cl)Cl.s1c2c3[n](cc(cc3)C)[B](c2c(c1c1c(sc(c1)C)C)c1cc(sc1C)C)(C#Cc1ccccc1)C#Cc1ccccc1
• 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: 11.8322 ± 0.0005 Å
• b: 13.0547 ± 0.0006 Å
• c: 14.3274 ± 0.0007 Å
• α: 71.669 ± 0.002°
• β: 70.92 ± 0.003°
• γ: 69.477 ± 0.002°
• Cell volume: 1908.15 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.142
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2764
• Weighted residual factors for all reflections included in the refinement: 0.3118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No