Information card for entry 7709637

Structure parameters

• Formula: C14 H44 B12 N2 O2
• Calculated formula: C14 H44 B12 N2 O2
• SMILES: O(C(=[NH][B]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C)C(C)C.[NH+](CC)(CC)CC.O=C(C)C
• Title of publication: Nucleophilic addition reactions to nitrilium derivatives [B₁₂H₁₁NCCH₃]^- and [B₁₂H₁₁NCCH₂CH₃]^-. Synthesis and structures of <i>closo</i>-dodecaborate-based iminols, amides and amidines.
• Authors of publication: Laskova, Julia; Ananiev, Ivan; Kosenko, Irina; Serdyukov, Alexander; Stogniy, Marina; Sivaev, Igor; Grin, Mikhail; Semioshkin, Andrey; Bregadze, Vladimir I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 3051 - 3059
• a: 8.9565 ± 0.0004 Å
• b: 10.4887 ± 0.0005 Å
• c: 13.7458 ± 0.0007 Å
• α: 79.917 ± 0.002°
• β: 89.741 ± 0.002°
• γ: 82.49 ± 0.002°
• Cell volume: 1260.24 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1119
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No