Information card for entry 4516328

Structure parameters

• Formula: C18 H24 Cl N O8
• Calculated formula: C18 H24 Cl N O8
• SMILES: [Cl-].Oc1c(O)ccc(c1)C(=O)O.O=C(O)c1cc(O)c(O)cc1.[N+](C)(C)(C)C
• 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: 26.2279 ± 0.0006 Å
• b: 13.688 ± 0.0004 Å
• c: 11.4604 ± 0.0003 Å
• α: 90°
• β: 101.941 ± 0.001°
• γ: 90°
• Cell volume: 4025.34 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No