Information card for entry 1572276

Structure parameters

• Formula: C22 H14 B2 Cl2
• Calculated formula: C22 H14 B2 Cl2
• Title of publication: Pentacyclic fused diborepinium ions with carbene- and carbone-mediated deep-blue to red emission.
• Authors of publication: Hollister, Kimberly K.; Molino, Andrew; Le, VuongVy V; Jones, Nula; Smith, Wyatt J.; Müller, Peter; Dickie, Diane A.; Wilson, David J. D.; Gilliard, Jr, Robert J
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 35
• Pages of publication: 14358 - 14370
• a: 13.331 ± 0.004 Å
• b: 3.9432 ± 0.0011 Å
• c: 16.631 ± 0.005 Å
• α: 90°
• β: 108.334 ± 0.007°
• γ: 90°
• Cell volume: 829.9 ± 0.4 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No