Information card for entry 4082698

Structure parameters

• Formula: C11 H12 B Cr N O3
• Calculated formula: C11 H12 B Cr N O3
• SMILES: [Cr]12345([B]67[CH]5=[CH]4[CH]3=[CH]2[N]16CCCC7)(C#[O])(C#[O])C#[O]
• Title of publication: Syntheses of [6,6]-Fused-Ring 1,2-Azaborines
• Authors of publication: Rohr, Ahleah D.; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 5
• Pages of publication: 1318
• a: 8.006 ± 0.002 Å
• b: 11.063 ± 0.003 Å
• c: 13.311 ± 0.004 Å
• α: 90°
• β: 103.983 ± 0.007°
• γ: 90°
• Cell volume: 1144 ± 0.5 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No