Information card for entry 4341564

Structure parameters

• Formula: C22 H18 B F2 N5
• Calculated formula: C22 H18 B F2 N5
• SMILES: F[B]1(F)[N](=NC(=NN1c1ccc(C)cc1)c1ccc(cc1)C#N)c1ccc(C)cc1
• Title of publication: Substituent-dependent optical and electrochemical properties of triarylformazanate boron difluoride complexes.
• Authors of publication: Barbon, Stephanie M.; Price, Jacquelyn T.; Reinkeluers, Pauline A.; Gilroy, Joe B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 19
• Pages of publication: 10585 - 10593
• a: 16.818 ± 0.007 Å
• b: 16.188 ± 0.005 Å
• c: 7.257 ± 0.003 Å
• α: 90°
• β: 99.22 ± 0.018°
• γ: 90°
• Cell volume: 1950.2 ± 1.3 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0826
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No