Information card for entry 7157374

Structure parameters

• Formula: C65 H50 Br2 Cl2 N6
• Calculated formula: C65 H50 Br2 Cl2 N6
• 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: 9.429 ± 0.002 Å
• b: 10.505 ± 0.003 Å
• c: 13.733 ± 0.003 Å
• α: 72.898 ± 0.003°
• β: 88.384 ± 0.003°
• γ: 80.368 ± 0.003°
• Cell volume: 1281.5 ± 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: 0.1254
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No