Information card for entry 7036067

Structure parameters

• Formula: C35 H32 B2 F2 N2
• Calculated formula: C35 H32 B2 F2 N2
• SMILES: F[B]1(F)[n]2cccc2=C(c2n1ccc2)C#Cc1ccc(B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)cc1
• Title of publication: Colorimetric and fluorimetric detection of fluoride and cyanide ions using tri and tetra coordinated boron containing chromophores.
• Authors of publication: Misra, Rajneesh; Jadhav, Thaksen; Dhokale, Bhausaheb; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 16052 - 16060
• a: 13.829 ± 0.0004 Å
• b: 16.4725 ± 0.0003 Å
• c: 14.2509 ± 0.0003 Å
• α: 90°
• β: 114.352 ± 0.003°
• γ: 90°
• Cell volume: 2957.5 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.2028
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No