Information card for entry 7124375

Structure parameters

• Formula: C39 H42 N2 O2
• Calculated formula: C39 H42 N2 O2
• Title of publication: Unorthodox crystalline drug salts via the reaction of amine-containing drugs with CO2
• Authors of publication: Soltani, Mohammad; Mash, Brandon L.; Henseler, Julian; Badri, Sharhzad; Zeller, Matthias; Salter, E. Alan; Wierzbicki, Andrzej; Stenson, Alexandra C.; Davis, James H.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.8194 ± 0.0006 Å
• b: 27.0609 ± 0.0015 Å
• c: 11.5232 ± 0.0006 Å
• α: 90°
• β: 111.902 ± 0.0018°
• γ: 90°
• Cell volume: 3130.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No