Information card for entry 4076293

Structure parameters

• Formula: C12 H8 B Mn O4
• Calculated formula: C12 H8 B Mn O4
• SMILES: [B]12(=[CH]3[Mn]451([O]2[CH]4=[CH]35)(C#[O])(C#[O])C#[O])c1ccccc1
• Title of publication: A Boron Analogue of Furan. The Synthesis and Coordination Chemistry of 2-Substituted-1,2-Oxaborolides
• Authors of publication: Chen, Jinhui; Fang, Xiangdong; Bajko, Zoltan; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 21
• Pages of publication: 5088
• a: 8.4249 ± 0.0007 Å
• b: 17.0274 ± 0.0014 Å
• c: 8.267 ± 0.0007 Å
• α: 90°
• β: 98.11 ± 0.002°
• γ: 90°
• Cell volume: 1174.07 ± 0.17 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: 0.0236
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No