Information card for entry 4516327

Structure parameters

• Formula: C24 H32 Cl N O10
• Calculated formula: C24 H32 Cl N O10
• SMILES: [Cl-].O=C(O)c1cc(O)cc(c1)C(=O)O.Oc1cc(cc(C(=O)O)c1)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: 9.9534 ± 0.001 Å
• b: 10.7034 ± 0.0011 Å
• c: 12.9836 ± 0.0013 Å
• α: 81.478 ± 0.004°
• β: 74.616 ± 0.003°
• γ: 74.498 ± 0.003°
• Cell volume: 1280.7 ± 0.2 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: 0.048
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No