Information card for entry 1514964

Structure parameters

• Formula: C13 H12 B F2 N3
• Calculated formula: C13 H12 B F2 N3
• SMILES: F[B]1(F)N(N=C(c2[n]1cccc2)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: 7.4169 ± 0.0001 Å
• b: 8.3781 ± 0.0001 Å
• c: 11.0339 ± 0.0002 Å
• α: 70.296 ± 0.001°
• β: 73.131 ± 0.001°
• γ: 71.441 ± 0.001°
• Cell volume: 598.943 ± 0.016 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No