Information card for entry 7157375

Structure parameters

• Formula: C46 H34 B N3
• Calculated formula: C46 H34 B N3
• SMILES: n12[B]([n]3c(=Nc2c2c(c1c1ccccc1)cccc2)c1ccccc1c3c1ccccc1)(c1ccccc1)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: 10.9702 ± 0.0011 Å
• b: 12.8749 ± 0.0013 Å
• c: 13.9596 ± 0.0014 Å
• α: 67.647 ± 0.001°
• β: 67.729 ± 0.001°
• γ: 88.548 ± 0.001°
• Cell volume: 1671.1 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No