Information card for entry 7718543

Structure parameters

• Formula: C96 H94 B2 N6 O2
• Calculated formula: C96 H94 B2 N6 O2
• 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: 14.7375 ± 0.0007 Å
• b: 22.0921 ± 0.0011 Å
• c: 24.4726 ± 0.0013 Å
• α: 90°
• β: 101.945 ± 0.002°
• γ: 90°
• Cell volume: 7795.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No