Information card for entry 1516796

Structure parameters

• Formula: C10 H2 Br2 N2 O4
• Calculated formula: C10 H2 Br2 N2 O4
• SMILES: Brc1c2c(c(Br)c3c1C(=O)NC3=O)C(=O)NC2=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: 7.3668 ± 0.0002 Å
• b: 5.4181 ± 0.0002 Å
• c: 12.525 ± 0.0004 Å
• α: 90°
• β: 92.257 ± 0.002°
• γ: 90°
• Cell volume: 499.54 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.9 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: 0.0241
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No