Information card for entry 4515268

Structure parameters

• Common name: bis_alpha_DIPYR
• Formula: C41 H31 B2 F4 N4
• Calculated formula: C41 H31 B2 F4 N4
• Title of publication: Symmetry-Breaking Charge Transfer in Boron Dipyridylmethene (DIPYR) Dimers
• Authors of publication: Golden, Jessica H.; Estergreen, Laura; Porter, Tyler; Tadle, Abegail C.; Sylvinson M. R., Daniel; Facendola, John W.; Kubiak, Clifford P.; Bradforth, Stephen E.; Thompson, Mark E.
• Journal of publication: ACS Applied Energy Materials
• Year of publication: 2018
• Journal volume: 1
• Journal issue: 3
• Pages of publication: 1083
• a: 27.274 ± 0.005 Å
• b: 11.91 ± 0.002 Å
• c: 23.368 ± 0.004 Å
• α: 90°
• β: 115.244 ± 0.011°
• γ: 90°
• Cell volume: 6866 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.163
• Residual factor for significantly intense reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.3071
• Weighted residual factors for all reflections included in the refinement: 0.3431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No