Information card for entry 4073137

Structure parameters

• Formula: C13 H9 B Cr O4
• Calculated formula: C13 H9 B Cr O4
• SMILES: B1(C=CC=CO1)[c]12[cH]3[Cr]4561([cH]3[cH]4[cH]5[cH]26)(C#[O])(C#[O])C#[O]
• Title of publication: 1,2-Dihydro-1,2-oxaborine: A Boron−Oxygen Heterocycle Isoelectronic with Benzene
• Authors of publication: Chen, Jinhui; Bajko, Zoltan; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1563
• a: 11.6721 ± 0.0017 Å
• b: 7.1133 ± 0.001 Å
• c: 15.635 ± 0.002 Å
• α: 90°
• β: 107.503 ± 0.008°
• γ: 90°
• Cell volume: 1238 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1122
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1292
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No