Information card for entry 1572278

Structure parameters

• Formula: C44 H54 B2 Cl2 N4
• Calculated formula: C44 H54 B2 Cl2 N4
• 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: 11.2159 ± 0.0011 Å
• b: 11.9173 ± 0.0012 Å
• c: 15.0102 ± 0.0016 Å
• α: 90°
• β: 90.326 ± 0.003°
• γ: 90°
• Cell volume: 2006.3 ± 0.4 ų
• Cell temperature: 99.98 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No