Information card for entry 7237990

Structure parameters

• Formula: C54 H44 B2 N4 S2
• Calculated formula: C54 H44 B2 N4 S2
• 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: 7.0486 ± 0.0017 Å
• b: 15.859 ± 0.004 Å
• c: 19.155 ± 0.005 Å
• α: 90°
• β: 95.549 ± 0.006°
• γ: 90°
• Cell volume: 2131.2 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1252
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No