Information card for entry 7242491

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: 21.893 ± 0.008 Å
• b: 9.298 ± 0.004 Å
• c: 11.082 ± 0.004 Å
• α: 90.07 ± 0.005°
• β: 92.648 ± 0.005°
• γ: 92.006 ± 0.006°
• Cell volume: 2252.1 ± 1.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0861
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No