Information card for entry 1506133

Structure parameters

• Formula: C51 H58 B2 S2
• Calculated formula: C51 H58 B2 S2
• SMILES: s1c(cc(c1C)C1=C(c2cc(sc2C)B(c2c(cc(C)cc2C)C)c2c(cc(cc2C)C)C)CCC1)B(c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C
• Title of publication: Modulation of the photochromic property in an organoboron-based diarylethene by a fluoride ion.
• Authors of publication: Zhou, Zhiguo; Xiao, Shuzhang; Xu, Jia; Liu, Zhiqiang; Shi, Mei; Li, Fuyou; Yi, Tao; Huang, Chunhui
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 3911 - 3914
• a: 14.231 ± 0.003 Å
• b: 11.851 ± 0.002 Å
• c: 27.763 ± 0.006 Å
• α: 90°
• β: 90.34 ± 0.03°
• γ: 90°
• Cell volume: 4682.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No