Information card for entry 4106490

Structure parameters

• Formula: C15 H14 B Cl N4 O6
• Calculated formula: C15 H14 B Cl N4 O6
• SMILES: Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OCC.N12B(NC=C2)C=CC=C1
• Title of publication: Boron in Disguise: The Parent "Fused" BN Indole
• Authors of publication: Eric R. Abbey; Lev N. Zakharov; Shih-Yuan Liu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11508 - 11511
• a: 6.6731 ± 0.0019 Å
• b: 11.562 ± 0.003 Å
• c: 11.907 ± 0.003 Å
• α: 77.83 ± 0.004°
• β: 76.546 ± 0.004°
• γ: 80.917 ± 0.004°
• Cell volume: 867.6 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No