Information card for entry 7242492

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
• SMILES: O(C(c1ccccc1)c1ccccc1)CC[NH+](C)C.OC(=O)CC(O)(C(=O)[O-])CC(=O)O
• 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: 21.229 ± 0.003 Å
• b: 9.6695 ± 0.0009 Å
• c: 11.1075 ± 0.001 Å
• α: 90°
• β: 91.327 ± 0.004°
• γ: 90°
• Cell volume: 2279.5 ± 0.4 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 4
• 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: 0.054
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No