Information card for entry 1552505

Structure parameters

• Formula: C17 H17 B Cr O3 S
• Calculated formula: C17 H17 B Cr O3 S
• SMILES: [Cr]12345([S]6[B]1([C]2(=[C]3([C]5(=[C]46C)C)C)C)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Dimeric boroles: effective sources of monomeric boroles for heterocycle synthesis.
• Authors of publication: Su, Xiaojun; Baker, J. J.; Martin, Caleb D.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 126 - 131
• a: 11.605 ± 0.0005 Å
• b: 9.0305 ± 0.0005 Å
• c: 15.7985 ± 0.0008 Å
• α: 90°
• β: 102.127 ± 0.0016°
• γ: 90°
• Cell volume: 1618.72 ± 0.14 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: 0.044
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No