Information card for entry 1558913

Structure parameters

• Formula: C28 H12 Br4 O3
• Calculated formula: C28 H12 Br4 O3
• Title of publication: Charge transfer excitons in a donor‒acceptor amphidynamic crystal: the role of dipole orientational order
• Authors of publication: Macdonald, Joshua W. R.; Piana, Giacomo; Comin, Massimiliano; von Hauff, Elizabeth; Kociok-Köhn, Gabriele; Bowen, Chris; Lagoudakis, Pavlos; D'Avino, Gabriele; Da Como, Enrico
• Journal of publication: Materials Horizons
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2951 - 2958
• a: 7.7182 ± 0.0004 Å
• b: 9.1941 ± 0.0006 Å
• c: 9.1951 ± 0.0006 Å
• α: 66.644 ± 0.006°
• β: 73.063 ± 0.005°
• γ: 84.331 ± 0.005°
• Cell volume: 572.95 ± 0.07 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No