Information card for entry 1544288

Structure parameters

• Chemical name: 2,5-Dimethylanilinium 4-hydroxybenzoate‒2,5-dimethylaniline‒4-hydroxybenzoic acid (1/1/1)
• Formula: C30 H34 N2 O6
• Calculated formula: C30 H34 N2 O6
• SMILES: c1(c(cc(cc1)C)[NH3+])C.c1(ccc(cc1N)C)C.c1(ccc(cc1)O)C(=O)[O-].c1(ccc(cc1)O)C(=O)O
• Title of publication: 2,5-Dimethylanilinium 4-hydroxybenzoate‒2,5-dimethylaniline‒4-hydroxybenzoic acid (1/1/1)
• Authors of publication: Mani, A.; Rajesh, K.; Kumar, P. Praveen; Chakkaravarthi, G.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161607
• a: 9.6854 ± 0.0005 Å
• b: 10.9169 ± 0.0006 Å
• c: 13.145 ± 0.0007 Å
• α: 79.029 ± 0.004°
• β: 75.615 ± 0.003°
• γ: 85.345 ± 0.004°
• Cell volume: 1320.86 ± 0.12 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: 0.1229
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes