Information card for entry 1553026

Structure parameters

• Formula: C27 H30 B O2 P
• Calculated formula: C13.5 H15 B0.5 O P0.5
• SMILES: P(/C=C(c1ccccc1B1OC(C(O1)(C)C)(C)C)/C)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis and applications of 1-iodo-4-MgCl-1,3-dienes and 1-iodovinyl phenylmagnesium chlorides
• Authors of publication: Wei, Junnian; Zhang, Yongliang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 8
• Pages of publication: 983
• a: 6.9068 ± 0.0005 Å
• b: 34.826 ± 0.002 Å
• c: 20.4959 ± 0.0011 Å
• α: 90°
• β: 96.227 ± 0.006°
• γ: 90°
• Cell volume: 4900.9 ± 0.5 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.2312
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No