Information card for entry 4122376

Structure parameters

• Formula: C9 H14 B N3
• Calculated formula: C9 H14 B N3
• SMILES: N12C=CC=CB2NC=C1CN(C)C
• Title of publication: UV-Photoelectron Spectroscopy of BN Indoles: Experimental and Computational Electronic Structure Analysis.
• Authors of publication: Chrostowska, Anna; Xu, Senmiao; Mazière, Audrey; Boknevitz, Katherine; Li, Bo; Abbey, Eric R.; Dargelos, Alain; Graciaa, Alain; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 33
• Pages of publication: 11813 - 11820
• a: 10.0589 ± 0.0017 Å
• b: 8.5755 ± 0.0014 Å
• c: 11.8802 ± 0.0018 Å
• α: 90°
• β: 102.345 ± 0.004°
• γ: 90°
• Cell volume: 1001.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No