Information card for entry 7025704

Structure parameters

• Formula: C49 H34 B2 N4
• Calculated formula: C49 H34 B2 N4
• SMILES: n12c3=C(c4n5c(c6n7c(C(=c8[n](c(C(c9ccccc9)=c1cc3)cc8)[B]7([H][B]25c1ccccc1)c1ccccc1)c1ccccc1)cc6)cc4)c1ccccc1
• Title of publication: Reductive coupling and protonation leading to diboron corroles with a B-H-B bridge.
• Authors of publication: Albrett, Amelia M.; Boyd, Peter D. W.; Clark, George R.; Gonzalez, Emmanuel; Ghosh, Abhik; Brothers, Penelope J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 17
• Pages of publication: 4032 - 4034
• a: 10.4177 ± 0.0005 Å
• b: 13.2951 ± 0.0007 Å
• c: 13.4871 ± 0.0006 Å
• α: 84.481 ± 0.003°
• β: 87.622 ± 0.003°
• γ: 72.809 ± 0.003°
• Cell volume: 1776.13 ± 0.15 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1749
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No