Information card for entry 1516793

Structure parameters

• Formula: C28 H28 Br2 N4 O8
• Calculated formula: C28 H28 Br2 N4 O8
• SMILES: Brc1c2c(C(=O)NC2=O)c(Br)c2c1C(=O)NC2=O.O(CCNc1c2cccc(NCCOCCO)c2ccc1)CCO
• 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: 6.7598 ± 0.0004 Å
• b: 22.6656 ± 0.0013 Å
• c: 9.1153 ± 0.0005 Å
• α: 90°
• β: 101.623 ± 0.002°
• γ: 90°
• Cell volume: 1367.96 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.0227
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0576
• 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