Information card for entry 7157376

Structure parameters

• Formula: C28 H18 B Cl2 N3
• Calculated formula: C28 H18 B Cl2 N3
• SMILES: Cl[B]1(Cl)[n]2c(c3ccccc3c2=Nc2n1c(c1c2cccc1)c1ccccc1)c1ccccc1
• Title of publication: Synthesis, properties and reactivity of BCl₂ aza-BODIPY complexes and salts of the aza-dipyrrinato scaffold.
• Authors of publication: Diaz-Rodriguez, Roberto M; Burke, Luke; Robertson, Katherine N.; Thompson, Alison
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 11
• Pages of publication: 2139 - 2147
• a: 9.965 ± 0.002 Å
• b: 10.359 ± 0.003 Å
• c: 11.761 ± 0.003 Å
• α: 79.445 ± 0.003°
• β: 86.088 ± 0.003°
• γ: 67.63 ± 0.003°
• Cell volume: 1103.7 ± 0.5 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No