Information card for entry 4121656

Structure parameters

• Formula: C14 H16 B2 F4 N4
• Calculated formula: C14 H16 B2 F4 N4
• SMILES: [B]1(F)(F)[N]2=Cc3c(C)cc(C)n3[B](F)(F)[N]2=Cc2c(C)cc(C)n12
• Title of publication: A New Highly Fluorescent and Symmetric Pyrrole-BF2 Chromophore: BOPHY.
• Authors of publication: Tamgho, Ingrid-Suzy; Hasheminasab, Abed; Engle, James T.; Nemykin, Victor N.; Ziegler, Christopher J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 15
• Pages of publication: 5623
• a: 9.1674 ± 0.0003 Å
• b: 11.8374 ± 0.0004 Å
• c: 7.2745 ± 0.0003 Å
• α: 90°
• β: 109.091 ± 0.002°
• γ: 90°
• Cell volume: 746 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No