Information card for entry 7034436

Structure parameters

• Formula: C17 H11 B F2 N2
• Calculated formula: C17 H11 B F2 N2
• SMILES: F[B]1(F)[n]2c(=C(c3n1ccc3)C#Cc1ccccc1)ccc2
• Title of publication: Meso enyne substituted BODIPYs: synthesis, structure and properties.
• Authors of publication: Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15803 - 15812
• a: 8.9615 ± 0.0003 Å
• b: 10.2059 ± 0.0002 Å
• c: 15.7879 ± 0.0004 Å
• α: 90°
• β: 105.796 ± 0.003°
• γ: 90°
• Cell volume: 1389.44 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No