Information card for entry 7025703

Structure parameters

• Formula: C54 H44 B2 Cl4 N4
• Calculated formula: C54 H44 B2 Cl4 N4
• SMILES: n12[B]3(n4c5=C(c2ccc1c1n2[B]([n]6c(C(=c4cc5)c4ccc(cc4)C)ccc6=C(c4ccc(cc4)C)c2cc1)(c1ccccc1)[H]3)c1ccc(cc1)C)c1ccccc1.ClCCl.ClCCl
• 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: 10.152 ± 0.0002 Å
• b: 13.2444 ± 0.0003 Å
• c: 18.2347 ± 0.0004 Å
• α: 98.293 ± 0.001°
• β: 101.602 ± 0.001°
• γ: 103.004 ± 0.001°
• Cell volume: 2293.52 ± 0.09 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 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: 0.1148
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No