Information card for entry 2242837

Structure parameters

• Common name: Trihexyphenidylium 3,5-dinitrobenzoate
• Chemical name: 1-(3-Cyclohexyl-3-hydroxy-3-phenylpropyl)piperidin-1-ium 3,5-dinitrobenzoate
• Formula: C27 H35 N3 O7
• Calculated formula: C27 H35 N3 O7
• SMILES: C(O)(CC[NH+]1CCCCC1)(c1ccccc1)C1CCCCC1.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-]
• Title of publication: Co-crystallization of 3,5-dinitrobenzoic acid with two antipsychotic agents: a simple 1:1 salt with trihexyphenidyl and a 1:2 acid salt containing a very short O—H···O hydrogen bond with chlorprothixene
• Authors of publication: Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Furuya, Tetsundo; Haraguchi, Tomoyuki; Akitsu, Takashiro; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• Pages of publication: 292 - 298
• a: 11.2743 ± 0.0012 Å
• b: 11.2898 ± 0.0012 Å
• c: 12.6478 ± 0.0013 Å
• α: 111.923 ± 0.001°
• β: 114.325 ± 0.001°
• γ: 95.903 ± 0.001°
• Cell volume: 1296.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes