Information card for entry 7219195

Structure parameters

• Formula: C24 H24 Cl4 N4 O6
• Calculated formula: C24 H24 Cl4 N4 O6
• SMILES: C(=O)([O-])c1c(c(Cl)c(c(c1C(=O)[O-])Cl)Cl)Cl.c1(C[n+]2c([nH]cc2)C)ccccc1C[n+]1c([nH]cc1)C.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: 12.6127 ± 0.0005 Å
• b: 23.7989 ± 0.0009 Å
• c: 9.5324 ± 0.0004 Å
• α: 90°
• β: 98.59 ± 0.004°
• γ: 90°
• Cell volume: 2829.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No