Information card for entry 1542688

Structure parameters

• Common name: Octa-bromo Perylenecarboxylicdianhydride
• Formula: C32 H16 Br8 O8
• Calculated formula: C32 H16 Br8 O8
• SMILES: Brc1c2C(=O)OC(=O)c3c(Br)c(Br)c4c(c(c1Br)c1c(Br)c(Br)c5C(=O)OC(=O)c6c(Br)c(Br)c4c1c56)c23.O1CCCC1.O1CCCC1
• Title of publication: Synthesis of Octabromoperylene Dianhydride and Diimides: Evidence of Halogen Bonding and Semiconducting Properties.
• Authors of publication: Kumar, Yogendra; Kumar, Sharvan; Kumar Keshri, Sudhir; Shukla, Jyoti; Singh, Shiv Shankar; Thakur, Tejender S.; Denti, Mitchell; Facchetti, Antonio; Mukhopadhyay, Pritam
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 472 - 475
• a: 21.0972 ± 0.0018 Å
• b: 15.0686 ± 0.0013 Å
• c: 14.2085 ± 0.0012 Å
• α: 90°
• β: 128.249 ± 0.002°
• γ: 90°
• Cell volume: 3547.3 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No