Information card for entry 7219192

Structure parameters

• Formula: C12 H7 Cl4 N3 O4
• Calculated formula: C12 H7 Cl4 N3 O4
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c(c1C(=O)[O-])C(=O)O.Nc1[nH+]cccn1
• 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: 12.614 ± 0.003 Å
• b: 11.255 ± 0.002 Å
• c: 10.9 ± 0.002 Å
• α: 90°
• β: 106.969 ± 0.003°
• γ: 90°
• Cell volume: 1480.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No