Information card for entry 1572286

Structure parameters

• Formula: C50 H58 B2 Cl4 F12 N8 O8 S4
• Calculated formula: C50 H58 B2 Cl4 F12 N8 O8 S4
• 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: 8.9168 ± 0.0004 Å
• b: 9.3168 ± 0.0004 Å
• c: 18.6398 ± 0.0007 Å
• α: 96.753 ± 0.001°
• β: 92.366 ± 0.001°
• γ: 95.831 ± 0.001°
• Cell volume: 1527.6 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.2826
• Weighted residual factors for all reflections included in the refinement: 0.2909
• Goodness-of-fit parameter for all reflections included in the refinement: 2.583
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No