Information card for entry 2234015

Structure parameters

• Common name: Tramadolium picrate
• Chemical name: [2-hydroxy-3-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium 2,4,6-trinitrophenolate
• Formula: C22 H28 N4 O9
• Calculated formula: C22 H28 N4 O9
• SMILES: c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[C@@]1(O)(c2cc(OC)ccc2)[C@H](C[NH+](C)C)CCCC1.c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[C@]1(O)(c2cc(OC)ccc2)[C@@H](C[NH+](C)C)CCCC1
• Title of publication: Tramadolium picrate
• Authors of publication: Siddaraju, B. P.; Dutkiewicz, Grzegorz; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o600
• a: 8.5674 ± 0.001 Å
• b: 12.3664 ± 0.0012 Å
• c: 13.2276 ± 0.0013 Å
• α: 113.003 ± 0.009°
• β: 107.686 ± 0.01°
• γ: 95.541 ± 0.009°
• Cell volume: 1191.4 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes