Information card for entry 4337702

Structure parameters

• Formula: C63 H62 B3 F2 N3
• Calculated formula: C63 H62 B3 F2 N3
• SMILES: B(c1ccc(N(c2ccc(C3=c4[n]([B](n5cccc35)(F)F)ccc4)cc2)c2ccc(B(c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)cc2)cc1)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Triarylborane-appended new triad and tetrad: chromogenic and fluorogenic anion recognition.
• Authors of publication: P, Chinna Ayya Swamy; Thilagar, Pakkirisamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2776 - 2786
• a: 8.6613 ± 0.0014 Å
• b: 18.601 ± 0.003 Å
• c: 19.603 ± 0.004 Å
• α: 65.515 ± 0.007°
• β: 80.203 ± 0.007°
• γ: 89.382 ± 0.007°
• Cell volume: 2826 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No