Information card for entry 1548797

Structure parameters

• Chemical name: bis-(4-Methylanilinium trichloroacetate)
• Formula: C9 H10 Cl3 N O2
• Calculated formula: C9 H10 Cl3 N O2
• SMILES: c1(ccc(cc1)[NH3+])C.C(C(=O)[O-])(Cl)(Cl)Cl
• Title of publication: 4-Methylanilinium trichloroacetate
• Authors of publication: Suresh, S.; Pandi, P.; Kumar, R. Mohan; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 12
• Pages of publication: x171767
• a: 6.7395 ± 0.0002 Å
• b: 11.3491 ± 0.0003 Å
• c: 16.1078 ± 0.0005 Å
• α: 75.681 ± 0.002°
• β: 88.031 ± 0.002°
• γ: 86.856 ± 0.002°
• Cell volume: 1191.69 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes