Information card for entry 4516325

Structure parameters

• Formula: C36 H38 Cl3 N3 O16
• Calculated formula: C36 H38 Cl3 N3 O16
• 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: 10.0685 ± 0.0002 Å
• b: 13.5954 ± 0.0002 Å
• c: 16.5004 ± 0.0002 Å
• α: 113.934 ± 0.001°
• β: 105.063 ± 0.001°
• γ: 91.573 ± 0.001°
• Cell volume: 1970.79 ± 0.06 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No