Information card for entry 7219190

Structure parameters

• Formula: C10 H6 Cl4 N4 O4
• Calculated formula: C10 H6 Cl4 N4 O4
• SMILES: Clc1c(C(=O)[O-])c(C(=O)O)c(Cl)c(Cl)c1Cl.[nH]1nc[nH+]c1N
• 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: 9.4206 ± 0.0003 Å
• b: 12.0251 ± 0.0003 Å
• c: 24.0488 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2724.34 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No