Information card for entry 1506765

Structure parameters

• Formula: C61 H64 B2 S2
• Calculated formula: C61 H64 B2 S2
• SMILES: s1c(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)ccc1/C=C/c1ccc(cc1)/C=C/c1sc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1.c1(ccccc1)C
• Title of publication: Highly selective two-photon chemosensors for fluoride derived from organic boranes.
• Authors of publication: Liu, Zhi-Qiang; Shi, Mei; Li, Fu-You; Fang, Qi; Chen, Zhang-Hai; Yi, Tao; Huang, Chun-Hui
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 24
• Pages of publication: 5481 - 5484
• a: 8.0399 ± 0.0016 Å
• b: 14.829 ± 0.003 Å
• c: 22.669 ± 0.005 Å
• α: 105.23 ± 0.03°
• β: 100.18 ± 0.03°
• γ: 93.56 ± 0.03°
• Cell volume: 2549.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.272
• Residual factor for significantly intense reflections: 0.145
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.3007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No