Information card for entry 1571510

Structure parameters

• Formula: C59 H94 B3 Ca N3 O6
• Calculated formula: C59 H94 B3 Ca N3 O6
• Title of publication: The borylamino-diborata-allyl anion.
• Authors of publication: Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 21
• Pages of publication: 7999 - 8007
• a: 11.2516 ± 0.0002 Å
• b: 13.3172 ± 0.0003 Å
• c: 20.8818 ± 0.0005 Å
• α: 83.912 ± 0.002°
• β: 80.949 ± 0.002°
• γ: 77.803 ± 0.002°
• Cell volume: 3011.61 ± 0.12 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No