Information card for entry 4516324

Structure parameters

• Formula: C15 H26 Cl N O4
• Calculated formula: C15 H26 Cl N O4
• SMILES: [Cl-].Oc1c(O)cc(C(=O)O)cc1.[N+](CC)(CC)(CC)CC
• Title of publication: Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties
• Authors of publication: Duggirala, Naga Kiran; Wood, Geoffrey P. F.; Fischer, Addison; Wojtas, Łukasz; Perry, Miranda L.; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 9
• Pages of publication: 4341
• a: 8.4357 ± 0.0001 Å
• b: 10.9612 ± 0.0002 Å
• c: 18.4019 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1701.54 ± 0.05 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No