Information card for entry 7129842

Structure parameters

• Formula: C37 H28 B N S3
• Calculated formula: C37 H28 B N S3
• Title of publication: Photochromic dithienylethene-containing four-coordinate boron(iii) compounds with a spirocyclic scaffold
• Authors of publication: Fung, Tony Ho-Ching; Wong, Cheok-Lam; Tang, Wai-Kit; Leung, Ming-Yi; Low, Kam-Hung; Yam, Vivian Wing-Wah
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 13.4218 ± 0.0008 Å
• b: 13.8031 ± 0.0008 Å
• c: 17.3437 ± 0.001 Å
• α: 90°
• β: 108.866 ± 0.004°
• γ: 90°
• Cell volume: 3040.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No