Information card for entry 4036234

Structure parameters

• Formula: C37 H25 B F2 N2
• Calculated formula: C37 H25 B F2 N2
• SMILES: F[B]1(F)[n]2cccc2=C(c2n1ccc2)C#Cc1ccc(cc1)C(=C(c1ccccc1)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: 8.4067 ± 0.0006 Å
• b: 12.6497 ± 0.0006 Å
• c: 13.5043 ± 0.0006 Å
• α: 82.872 ± 0.004°
• β: 83.376 ± 0.005°
• γ: 88.352 ± 0.005°
• Cell volume: 1415.31 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No