Information card for entry 1514966

Structure parameters

• Formula: C14 H12 B F2 N3 O
• Calculated formula: C14 H12 B F2 N3 O
• SMILES: F[B]1(F)N(N=C(c2[n]1cccc2)C(=O)C)c1ccccc1
• Title of publication: Aggregation-induced emission in BF2‒hydrazone (BODIHY) complexes
• Authors of publication: Yang, Yin; Su, Xin; Carroll, Calden N.; Aprahamian, Ivan
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 610
• a: 13.589 ± 0.0018 Å
• b: 11.4482 ± 0.0015 Å
• c: 8.7135 ± 0.0011 Å
• α: 90°
• β: 105.519 ± 0.001°
• γ: 90°
• Cell volume: 1306.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No