Information card for entry 7237988

Structure parameters

• Formula: C46 H40 B2 N4
• Calculated formula: C46 H40 B2 N4
• Title of publication: B‒N coordinated triaryl pyrazole: effect of dimerization, and optical and NLO properties
• Authors of publication: Mukundam, Vanga; Sa, Shreenibasa; Kumari, Anupa; Das, Ritwick; Venkatasubbaiah, Krishnan
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 40
• Pages of publication: 12725
• a: 12.284 ± 0.004 Å
• b: 7.108 ± 0.002 Å
• c: 21.887 ± 0.009 Å
• α: 90°
• β: 105.717 ± 0.007°
• γ: 90°
• Cell volume: 1839.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• 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: 0.1389
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.1886
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No