Information card for entry 1552272

Structure parameters

• Common name: borazatruxene
• Formula: C21 H18 B3 N3
• Calculated formula: C21 H18 B3 N3
• SMILES: N12B3N(B4N(B1c1c(C2)cccc1)Cc1ccccc41)Cc1ccccc31
• Title of publication: Borazatruxenes
• Authors of publication: Limberti, Simone; Emmett, Liam; Trandafir, Anamaria; Kociok-Köhn, Gabriele; Pantoș, G. Dan
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 5.1346 ± 0.0001 Å
• b: 14.3862 ± 0.0003 Å
• c: 23.4929 ± 0.0006 Å
• α: 90°
• β: 91.53 ± 0.0009°
• γ: 90°
• Cell volume: 1734.74 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No