Information card for entry 1572280

Structure parameters

• Common name: WJS-5
• Formula: C159 H180 B4 Cl4 N8
• Calculated formula: C159 H180 B4 Cl4 N8
• 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: 10.1202 ± 0.0005 Å
• b: 17.0454 ± 0.0008 Å
• c: 19.6957 ± 0.0011 Å
• α: 95.587 ± 0.004°
• β: 96.221 ± 0.004°
• γ: 90.244 ± 0.004°
• Cell volume: 3361.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No