Information card for entry 7157373

Structure parameters

• Formula: C33 H26 B Cl2 F4 N3
• Calculated formula: C33 H26 B Cl2 F4 N3
• SMILES: ClCCl.[B](F)(F)(F)[F-].N(=c1[nH+]c(cc1c1ccccc1)c1ccccc1)c1[nH]c(cc1c1ccccc1)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: 10.2647 ± 0.0003 Å
• b: 11.6265 ± 0.0004 Å
• c: 13.2263 ± 0.0004 Å
• α: 74.145 ± 0.002°
• β: 82.775 ± 0.002°
• γ: 72.328 ± 0.002°
• Cell volume: 1445.18 ± 0.08 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No