Information card for entry 1514965

Structure parameters

• Formula: C13 H9 B F2 N4
• Calculated formula: C13 H9 B F2 N4
• SMILES: F[B]1(F)N(N=C(c2[n]1cccc2)C#N)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: 12.6822 ± 0.0013 Å
• b: 6.9729 ± 0.0007 Å
• c: 13.8314 ± 0.0014 Å
• α: 90°
• β: 95.138 ± 0.001°
• γ: 90°
• Cell volume: 1218.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No