Information card for entry 2020439

Structure parameters

• Common name: Cl-BsubPc
• Chemical name: Chlorido(subphthalocyaninato)boron
• Formula: C24 H12 B Cl N6
• Calculated formula: C24 H12 B Cl N6
• SMILES: [B]12([n]3c4=Nc5c6c(c(N=c7c8ccccc8c(n27)=Nc3c2c4cccc2)n15)cccc6)Cl
• Title of publication: Redetermination of the crystal structure of boron subphthalocyanine chloride (Cl-BsubPc) enabled by slow train sublimation
• Authors of publication: Virdo, Jessica D.; Lough, Alan J.; Bender, Timothy P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 297 - 307
• a: 12.0187 ± 0.001 Å
• b: 14.798 ± 0.0013 Å
• c: 10.2632 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1825.3 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes