Information card for entry 7058477

Structure parameters

• Formula: C38 H28 B2 F6 O4 Si2
• Calculated formula: C38 H28 B2 F6 O4 Si2
• Title of publication: Second-order nonlinear optical properties of eight-membered centrosymmetric cyclic borasiloxanes
• Authors of publication: Gopalakrishnan, Mohan; Viswanathan, Thamodharan; David, Ezhumalai; Thirumoorthy, Krishnan; Bhuvanesh, Nattamai S. P.; Palanisami, Nallasamy
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 27
• Pages of publication: 10948
• a: 12.184 ± 0.003 Å
• b: 7.791 ± 0.002 Å
• c: 18.42 ± 0.005 Å
• α: 90°
• β: 99.516 ± 0.003°
• γ: 90°
• Cell volume: 1724.5 ± 0.8 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• 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: 0.0508
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1076
• 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