Information card for entry 2243086

Structure parameters

• Chemical name: 2,4-Dichlorophenol‒ 2,4-dichloro-6-{[(3-hydroxypropyl)ammonio]methyl}phenolate (1/1)
• Formula: C16 H17 Cl4 N O3
• Calculated formula: C16 H17 Cl4 N O3
• SMILES: c1(c(cc(cc1C[NH2+]CCCO)Cl)Cl)[O-].Oc1c(cc(cc1)Cl)Cl
• Title of publication: The crystal structure of the zwitterionic co-crystal of 2,4-dichloro-6-{[(3-hydroxypropyl)ammonio]methyl}phenolate and 2,4-dichlorophenol
• Authors of publication: Uprety, Bhawna; Arderne, Charmaine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1452 - 1455
• a: 26.406 ± 0.002 Å
• b: 9.5558 ± 0.0009 Å
• c: 7.1019 ± 0.0006 Å
• α: 90°
• β: 101.076 ± 0.002°
• γ: 90°
• Cell volume: 1758.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes