Information card for entry 4121654

Structure parameters

• Formula: C10 H8 B2 F4 N4
• Calculated formula: C10 H8 B2 F4 N4
• SMILES: [B]1(F)(n2cccc2C=[N]2[N]1=Cc1cccn1[B]2(F)F)F
• 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: 12.1963 ± 0.0016 Å
• b: 6.6666 ± 0.0012 Å
• c: 7.014 ± 0.0011 Å
• α: 90°
• β: 105.85 ± 0.01°
• γ: 90°
• Cell volume: 548.61 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No