Information card for entry 7219196

Structure parameters

• Formula: C15 H10 Cl4 N2 O5
• Calculated formula: C15 H10 Cl4 N2 O5
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c(C(=O)[O-])c1C(=O)O.[nH]1c2c([nH+]c1)cccc2.O
• Title of publication: Using Halogen•••Halogen Interactions or C/N‒H•••Cl Hydrogen Bonding to Direct Crystal Packing in Tetrachlorophthalic Acid with N‒heterocyclic Compounds
• Authors of publication: Hu, Yanjing; Li, Zhiqiang; Zhao, Yiran; Yang, Yu; Liu, Faqian; Wang, Lei
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 7.047 ± 0.004 Å
• b: 8.497 ± 0.005 Å
• c: 15.269 ± 0.009 Å
• α: 84.24 ± 0.009°
• β: 83.995 ± 0.01°
• γ: 72.863 ± 0.009°
• Cell volume: 866.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1134
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2169
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No