Information card for entry 7157518

Structure parameters

• Formula: C22 H44 B10 O4
• Calculated formula: C22 H44 B10 O4
• SMILES: [BH]1234[BH]567[BH]891[B]1%105([B]5%118([BH]8%12%13[BH]%142([BH]236[BH]371[C]%12%142(CCCCCC)[CH]%10%11%133)[BH]4958)/C=C/C(=O)OC(C)(C)C)/C=C/C(=O)OC(C)(C)C
• Title of publication: Palladium-catalyzed regioselective synthesis of B(4,5)- or B(4)-substituted o-carboranes containing α,β-unsaturated carbonyls.
• Authors of publication: Zhang, Chuyi; Wang, Qian; Tian, Song; Zhang, Jianwei; Li, Jiaoyi; Zhou, Ling; Lu, Jian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4723 - 4727
• a: 10.486 ± 0.005 Å
• b: 11.704 ± 0.006 Å
• c: 13.581 ± 0.007 Å
• α: 87.493 ± 0.009°
• β: 84.584 ± 0.008°
• γ: 66.838 ± 0.007°
• Cell volume: 1525.5 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No