Information card for entry 7131157

Structure parameters

• Formula: C18 H12 B F2 N3
• Calculated formula: C18 H12 B F2 N3
• SMILES: F[B]1(F)[N](N=c2n1cccc2)=C1c2c(cccc2)c2c1cccc2
• Title of publication: Hydrazone-based boron difluoride complexes as triplet photosensitizers for singlet oxygen generation.
• Authors of publication: van Vliet, Sven; Hermens, Johannes G. H.; Fu, Youxin; Pfeifer, Lukas; Feringa, Ben L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 7
• Pages of publication: 884 - 887
• a: 9.1067 ± 0.0003 Å
• b: 12.5882 ± 0.0004 Å
• c: 12.6809 ± 0.0004 Å
• α: 90°
• β: 98.169 ± 0.001°
• γ: 90°
• Cell volume: 1438.95 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No