Information card for entry 7126061

Structure parameters

• Formula: C16 H12 B N
• Calculated formula: C16 H12 B N
• SMILES: C1N2c3c(C=CB2C=CC=1)c1ccccc1cc3
• Title of publication: Expanding the BN-embedded PAH family: 4a-aza-12a-borachrysene.
• Authors of publication: Abengózar, Alberto; Valencia, Isabel; Otárola, Guillermo G; Sucunza, David; García-García, Patricia; Pérez-Redondo, Adrián; Mendicuti, Francisco; Vaquero, Juan J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 25
• Pages of publication: 3669 - 3672
• a: 9.493 ± 0.004 Å
• b: 8.9361 ± 0.0012 Å
• c: 13.533 ± 0.01 Å
• α: 90°
• β: 96.47 ± 0.05°
• γ: 90°
• Cell volume: 1140.7 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1314
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No