Information card for entry 4516329

Structure parameters

• Formula: C26 H36 Cl N O6
• Calculated formula: C26 H36 Cl N O6
• SMILES: [Cl-].OC(=O)/C=C/c1ccc(O)cc1.Oc1ccc(cc1)/C=C/C(=O)O.[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: 8.5052 ± 0.0012 Å
• b: 10.144 ± 0.0014 Å
• c: 15.638 ± 0.002 Å
• α: 83.028 ± 0.004°
• β: 74.421 ± 0.005°
• γ: 86.909 ± 0.005°
• Cell volume: 1289.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No