Information card for entry 7237991

Structure parameters

• Formula: C71 H72 B2 N4
• Calculated formula: C71 H72 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: 13.4091 ± 0.0006 Å
• b: 14.0249 ± 0.0007 Å
• c: 19.5464 ± 0.0013 Å
• α: 109.303 ± 0.004°
• β: 95.233 ± 0.004°
• γ: 112.832 ± 0.003°
• Cell volume: 3094 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No