Information card for entry 7718542

Structure parameters

• Formula: C58 H65 B2 N9 S3
• Calculated formula: C58 H65 B2 N9 S3
• Title of publication: CO and CS bond activation by an annulated 1,4,2-diazaborole.
• Authors of publication: Pattathil, Vignesh; Pranckevicius, Conor
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 8169 - 8173
• a: 10.7986 ± 0.0006 Å
• b: 11.9758 ± 0.0006 Å
• c: 21.0996 ± 0.0011 Å
• α: 102.707 ± 0.002°
• β: 90.477 ± 0.002°
• γ: 99.59 ± 0.002°
• Cell volume: 2621.7 ± 0.2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100 ± 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: 0.1428
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No