Information card for entry 4036233

Structure parameters

• Formula: C32 H20 B F2 N3
• Calculated formula: C32 H20 B F2 N3
• SMILES: F[B]1(F)[n]2cccc2=C(c2n1ccc2)C#Cc1ccc(cc1)C(C#N)=C(c1ccccc1)c1ccccc1
• Title of publication: Meso Alkynylated Tetraphenylethylene (TPE) and 2,3,3-Triphenylacrylonitrile (TPAN) Substituted BODIPYs.
• Authors of publication: Dhokale, Bhausaheb; Jadhav, Thaksen; Mobin, Shaikh M.; Misra, Rajneesh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 16
• Pages of publication: 8018 - 8025
• a: 9.1591 ± 0.0006 Å
• b: 10.9078 ± 0.0006 Å
• c: 13.7682 ± 0.0009 Å
• α: 86.365 ± 0.005°
• β: 73.505 ± 0.005°
• γ: 73.351 ± 0.005°
• Cell volume: 1263.38 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No