Information card for entry 8000354

Structure parameters

• Formula: C16 H9 Br
• Calculated formula: C16 H9 Br
• Title of publication: Prolonged Charge Separated States in Twisted Stacks of All-Carbon Donor and Acceptor Chromophores.
• Authors of publication: Philip, Abbey M.; Mallia, Ajith R.; Hariharan, Mahesh
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 4751 - 4756
• a: 4.266 ± 0.005 Å
• b: 13.533 ± 0.005 Å
• c: 19.669 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1135.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No