Information card for entry 1572281

Structure parameters

• Formula: C41 H58 B Cl N O2
• Calculated formula: C41 H58 B Cl N O2
• 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: 24.7297 ± 0.0012 Å
• b: 18.7599 ± 0.0008 Å
• c: 15.6595 ± 0.0007 Å
• α: 90°
• β: 97.779 ± 0.002°
• γ: 90°
• Cell volume: 7198 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1666
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No