Information card for entry 4516330

Structure parameters

• Formula: C12 H12 Cl N O3
• Calculated formula: C12 H12 Cl N O3
• 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: 12.4053 ± 0.0003 Å
• b: 6.7701 ± 0.0002 Å
• c: 14.9514 ± 0.0003 Å
• α: 90°
• β: 106.374 ± 0.001°
• γ: 90°
• Cell volume: 1204.77 ± 0.05 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No