Information card for entry 7219194

Structure parameters

• Formula: C18 H20 Cl4 N6 O8
• Calculated formula: C18 H20 Cl4 N6 O8
• SMILES: Clc1c(Cl)c(Cl)c(Cl)c(c1C(=O)[O-])C(=O)[O-].[nH+]1c([nH]c(=O)cc1C)N.O=c1[nH]c([nH+]c(c1)C)N.O.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: 7.4149 ± 0.0004 Å
• b: 8.9129 ± 0.0006 Å
• c: 18.713 ± 0.0011 Å
• α: 97.47 ± 0.005°
• β: 97.712 ± 0.005°
• γ: 98.484 ± 0.005°
• Cell volume: 1197.87 ± 0.13 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: 0.0801
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No