Information card for entry 7062693

Structure parameters

• Formula: C39 H19 B F10 N2 O
• Calculated formula: C39 H19 B F10 N2 O
• SMILES: Fc1c(c(F)c(F)c(F)c1F)[B]1(Oc2c(c3[n]1n(c1ccccc1)c(c3c1ccccc1)c1ccccc1)cccc2)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis, structural, and photophysical properties of pyrazolyl bis(pentafluorophenyl)boron complexes
• Authors of publication: Murali, Anna Chandrasekar; Pratakshya, Preeta; Patel, Pratiksha; Nayak, Prakash; Peruncheralathan, Saravanan; Venkatasubbaiah, Krishnan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 38
• Pages of publication: 17835 - 17842
• a: 8.88 ± 0.0002 Å
• b: 14.0601 ± 0.0003 Å
• c: 16.9083 ± 0.0003 Å
• α: 75.6912 ± 0.0015°
• β: 81.6746 ± 0.0017°
• γ: 78.457 ± 0.0018°
• Cell volume: 1994.07 ± 0.07 ų
• Cell temperature: 299.6 ± 0.9 K
• Ambient diffraction temperature: 299.6 ± 0.9 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0312
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No