Information card for entry 7249915

Structure parameters

• Formula: C42 H49 B N2 O4
• Calculated formula: C42 H49 B N2 O4
• Title of publication: An insight into the structure of acebutolol tetraphenylborate: crystal structure and quantum chemical calculations.
• Authors of publication: Mansour, Ahmed M.; Mostafa, Gamal A. E.; Radacki, Krzysztof; Ali, Essam A.; Shehab, Ola R.
• Journal of publication: RSC advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 3416 - 3426
• a: 12.4567 ± 0.0001 Å
• b: 23.0603 ± 0.0003 Å
• c: 12.7814 ± 0.0001 Å
• α: 90°
• β: 91.206 ± 0.001°
• γ: 90°
• Cell volume: 3670.71 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0429
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No