Information card for entry 2242838

Structure parameters

• Common name: [3-(2-Chloro-9<i>H</i>-thioxanthen-9-yl)propyl]dimethylammonium hydrogen bis(3,5-dinitrobenzoate)
• Chemical name: (<i>Z</i>)-3-(2-Chloro-9<i>H</i>-thioxanthen-9-yl)-<i>N</i>,<i>N</i>-dimethylpropan-1-aminium hydrogen bis(3,5-dinitrobenzoate)
• Formula: C32 H26 Cl N5 O12 S
• Calculated formula: C32 H26 Cl N5 O12 S
• SMILES: [NH+](CC/C=C1/c2c(cccc2)Sc2ccc(cc12)Cl)(C)C.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)[O-].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: 11.3454 ± 0.0008 Å
• b: 24.3857 ± 0.0016 Å
• c: 11.6098 ± 0.0008 Å
• α: 90°
• β: 93.691 ± 0.001°
• γ: 90°
• Cell volume: 3205.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes