Information card for entry 4315728

Structure parameters

• Formula: C13 H9 B F2 N2 O
• Calculated formula: C13 H9 B F2 N2 O
• SMILES: F[B]1(F)[n]2c(=C(c3occc3)c3n1ccc3)ccc2
• Title of publication: Crystallographic, Photophysical, NMR Spectroscopic and Reactivity Manifestations of the "8-Heteroaryl Effect" in 4,4-Difluoro-8-(C4H3X)-4-bora-3a,4a-diaza-s-indacene (X= O, S, Se) (BODIPY) Systems
• Authors of publication: Kibong Kim; Changbum Jo; Shanmugam Easwaramoorthi; Jooyoung Sung; Dong Ho Kim; David G. Churchill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4881 - 4894
• a: 7.465 ± 0.005 Å
• b: 19.329 ± 0.005 Å
• c: 16.278 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.305 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2346.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No