Information card for entry 1516795

Structure parameters

• Formula: C15 H13 I2 N3 O6
• Calculated formula: C15 H13 I2 N3 O6
• SMILES: Ic1c2C(=O)NC(=O)c2c(I)c2c1C(=O)NC2=O.O=C1CCCN1C.O
• Title of publication: Two-point halogen bonding between 3,6-dihalopyromellitic diimides
• Authors of publication: Cao, Dennis; Hong, Michael; Blackburn, Anthea K.; Liu, Zhichang; Holcroft, James M.; Stoddart, J. Fraser
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4242
• a: 7.2221 ± 0.0005 Å
• b: 9.4868 ± 0.0007 Å
• c: 13.2822 ± 0.0009 Å
• α: 93.245 ± 0.003°
• β: 102.205 ± 0.003°
• γ: 99.769 ± 0.003°
• Cell volume: 872.51 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0436
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No