Information card for entry 7062811

Structure parameters

• Formula: C42 H38 B N S
• Calculated formula: C42 H38 B N S
• Title of publication: Aggregation-induced emission and reversible mechanoresponsive behavior of boryl substituted phenothiazine
• Authors of publication: Zhang, Weidong; Zhou, Juanfang; Zhang, Chao; Liu, Xinliang
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 44
• Pages of publication: 20510 - 20516
• a: 13.5233 ± 0.0004 Å
• b: 16.5378 ± 0.0004 Å
• c: 30.5504 ± 0.0007 Å
• α: 90 ± 0.002°
• β: 100.155 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 6725.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1687
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No