Information card for entry 1516792

Structure parameters

• Formula: C34 H26 I2 N2 O8
• Calculated formula: C34 H26 I2 N2 O8
• SMILES: Ic1c2C(=O)NC(=O)c2c(I)c2C(=O)NC(=O)c12.O(C)c1ccc2cc(OC)ccc2c1.O(C)c1cc2c(cc(OC)cc2)cc1
• 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: 6.6274 ± 0.0003 Å
• b: 9.4654 ± 0.0003 Å
• c: 12.3549 ± 0.0004 Å
• α: 82.12 ± 0.002°
• β: 80.651 ± 0.003°
• γ: 79.408 ± 0.002°
• Cell volume: 747.1 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.02 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: 0.0226
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No