Information card for entry 4126101

Structure parameters

• Formula: C8 H7 B F N
• Calculated formula: C8 H7 B F N
• SMILES: Fc1c[n]2[BH]=CC=Cc2cc1
• Title of publication: The Least Stable Isomer of BN Naphthalene: Toward Predictive Trends for the Optoelectronic Properties of BN Acenes.
• Authors of publication: Liu, Zhiqiang; Ishibashi, Jacob S. A.; Darrigan, Clovis; Dargelos, Alain; Chrostowska, Anna; Li, Bo; Vasiliu, Monica; Dixon, David A.; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 17
• Pages of publication: 6082 - 6085
• a: 7.465 ± 0.003 Å
• b: 14.687 ± 0.006 Å
• c: 6.709 ± 0.003 Å
• α: 90°
• β: 103.79 ± 0.007°
• γ: 90°
• Cell volume: 714.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No