Information card for entry 7225243

Structure parameters

• Formula: C34 H30 Br6 O8
• Calculated formula: C34 H30 Br6 O8
• SMILES: BrC(Br)Br.BrC(Br)Br.O=C(OCC)c1ccc2c3ccc(c4c(ccc(c5ccc(c1c25)C(=O)OCC)c34)C(=O)OCC)C(=O)OCC
• Title of publication: Halogen bonding influences perylene-core twists in non-core substituted perylene tetraesters
• Authors of publication: Wojciechowski, Jonathan P.; Martin, Adam D.; Bhadbhade, Mohan; Webb, James E. A.; Thordarson, Pall
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4513
• a: 7.312 ± 0.0015 Å
• b: 23.629 ± 0.005 Å
• c: 20.889 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3609.1 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No