Information card for entry 7062692

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(n3[n]1c(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: 7.8867 ± 0.0001 Å
• b: 13.1605 ± 0.0003 Å
• c: 17.5175 ± 0.0004 Å
• α: 109.877 ± 0.002°
• β: 90.082 ± 0.002°
• γ: 107.239 ± 0.002°
• Cell volume: 1622.46 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0361
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No