Information card for entry 7244404

Structure parameters

• Chemical name: Cl-Cl6BsubPc
• Formula: C24 H6 B Cl7 N6
• Calculated formula: C24 H6 B Cl7 N6
• SMILES: Cl[B]12[n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc21)c1cc(Cl)c(Cl)cc51
• Title of publication: Analysis of the solvent effects on the crystal growth of peripherally chlorinated boron subphthalocyanines
• Authors of publication: Wojtkiewicz, Kacper; Lough, Alan; Bender, Timothy P.
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 15
• Pages of publication: 2791 - 2807
• a: 13.0845 ± 0.0008 Å
• b: 7.4155 ± 0.0004 Å
• c: 25.4585 ± 0.0016 Å
• α: 90°
• β: 99.476 ± 0.002°
• γ: 90°
• Cell volume: 2436.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No