Information card for entry 1516797

Structure parameters

• Formula: C10 H2 Cl2 N2 O4
• Calculated formula: C10 H2 Cl2 N2 O4
• SMILES: Clc1c2C(=O)NC(=O)c2c(Cl)c2C(=O)NC(=O)c12
• 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: 7.1051 ± 0.0012 Å
• b: 5.4752 ± 0.001 Å
• c: 12.252 ± 0.002 Å
• α: 90°
• β: 90.693 ± 0.015°
• γ: 90°
• Cell volume: 476.59 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No