Information card for entry 7242493

Structure parameters

• Common name: Diphenhydramine citrate salt
• Chemical name: 2-(Benzhydryloxy)-N,N-dimethylethanamine 2-hydroxypropane-1,2,3-tricarboxylate
• Formula: C23 H29 N O8
• Calculated formula: C23 H29 N O8
• Title of publication: Reversible facile single-crystal-to-single-crystal polymorphic transition accompanied by unit cell volume expansion and twinning
• Authors of publication: Wang, Kunlin; Wang, Chenguang; Mishra, Manish Kumar; Young, Victor G.; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 14
• Pages of publication: 2648 - 2653
• a: 21.833 ± 0.019 Å
• b: 9.359 ± 0.007 Å
• c: 11.086 ± 0.009 Å
• α: 90.328 ± 0.017°
• β: 92.39 ± 0.02°
• γ: 91.79 ± 0.02°
• Cell volume: 2262 ± 3 ų
• Cell temperature: 148 ± 2 K
• Ambient diffraction temperature: 148 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.1363
• Weighted residual factors for significantly intense reflections: 0.3543
• Weighted residual factors for all reflections included in the refinement: 0.3834
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No