Information card for entry 7028695

Structure parameters

• Formula: C21 H13 B F2 N2
• Calculated formula: C21 H13 B F2 N2
• SMILES: F[B]1(F)[n]2cccc2=C(c2n1ccc2)C#Cc1cccc2ccccc12
• Title of publication: The quenching of fluorescence as an indicator of donor-strength in meso arylethynyl BODIPYs.
• Authors of publication: Misra, Rajneesh; Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 12
• Pages of publication: 4854 - 4861
• a: 10.1059 ± 0.0003 Å
• b: 10.4411 ± 0.0003 Å
• c: 15.6091 ± 0.0005 Å
• α: 90°
• β: 100.699 ± 0.003°
• γ: 90°
• Cell volume: 1618.39 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No