Information card for entry 4128942

Structure parameters

• Formula: C12 H8 Br2
• Calculated formula: C12 H8 Br2
• SMILES: C1Cc2ccc(c3c(ccc1c23)Br)Br
• Title of publication: Anomalous Halogen-Halogen Interaction Assists Radial Chromophoric Assembly.
• Authors of publication: Niyas, M. A.; Ramakrishnan, Remya; Vijay, Vishnu; Sebastian, Ebin; Hariharan, Mahesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4536 - 4540
• a: 7.8747 ± 0.0007 Å
• b: 11.6377 ± 0.001 Å
• c: 11.6249 ± 0.001 Å
• α: 90°
• β: 107.095 ± 0.003°
• γ: 90°
• Cell volume: 1018.28 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No