Information card for entry 7251134

Structure parameters

• Formula: C12 H31 B I N3 O
• Calculated formula: C12 H31 B I N3 O
• Title of publication: Ureas are identified as the first neutral O-donors broadly effective in stabilizing ionic liquids and other salts of boron-centred cations: synthesis and detailed characterization
• Authors of publication: Crowley, Margaret E.; Merchant, Gabriel A.; Davis, James H.; Stachurski, Christopher D.; Zeller, Matthias; Salter, E. A.; Wierzbicki, A.; Trulove, Paul C.; Durkin, David P.; Kingrey, Grace L.; Escalante, Edgar E.; O'Brien, Richard A.; Whillock, Novita M.
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 48
• Pages of publication: 40519 - 40527
• a: 10.2903 ± 0.0004 Å
• b: 8.023 ± 0.0003 Å
• c: 21.9128 ± 0.0008 Å
• α: 90°
• β: 102.169 ± 0.001°
• γ: 90°
• Cell volume: 1768.45 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0259
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No