Information card for entry 4516321

Structure parameters

• Formula: C11 H18 Cl N O4
• Calculated formula: C11 H18 Cl N O4
• 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: 6.1688 ± 0.0005 Å
• b: 9.4614 ± 0.0008 Å
• c: 13.2542 ± 0.001 Å
• α: 71.37 ± 0.004°
• β: 77.094 ± 0.003°
• γ: 76.917 ± 0.004°
• Cell volume: 704.4 ± 0.1 ų
• Cell temperature: 268 ± 2 K
• Ambient diffraction temperature: 268 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No